DL-panthenol

Details

• Internal ID: 94559181-d5c2-4bb1-b8f8-2b18e8d882c1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
• InChI: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
• InChI Key: SNPLKNRPJHDVJA-UHFFFAOYSA-N
• Popularity: 1,169 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₉NO₄
• Molecular Weight: 205.25 g/mol
• Exact Mass: 205.13140809 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• panthenol
• 16485-10-2
• DL-Pantothenol
• DL-Pantothenyl alcohol
• Pantenol
• Panthenolum
• Panthenol, racemic
• Pantenolo
• WV9CM0O67Z
• 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
• NSC-759899
• DTXSID3044598
• DTXCID1024598
• Purple Toner
• ELF Perm
• Roota Re F Tonic
• Roota Re V Tonic
• Mannitol, Panthenol
• AAPE Hair Ampoule
• Eyelash Growth Serum
• Roota Re F for men
• Panthenol, Niacinamide
• BREXTEM H
• Roota Re V for women
• RefChem:55808
• NGF 574H HAIR
• Hyaluronic Acid Facial Serum
• SHINMO SAENGBALEUM HAIR
• NGF 574H HAIR TONIC
• SHINMO SAENGBALEUM TREATMENT
• EH Hair Plus Regeneration Hair Care
• CURESTEM CELL HEALER C5 PROGRAM
• ReOrganic Eyelash Growth Boosting Serum
• CURESTEM CELL HEALER C10 PROGRAM
• ZHANGGUANG 101 HAIR FOLLICLE TONIC
• Panthenol, Niacinamide, Menthol, Salicylic Acid
• Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-
• MFCD00002944
• 62507-76-0
• (+-)-Pantothenyl alcohol
• DL-Pantothenol;DL-Pantothenyl alcohol
• Alcool DL-pantotenilico
• Pantenolo [DCIT]
• Panthenol , DL-form
• Pantenol [INN-Spanish]
• Panthenolum [INN-Latin]
• component of Zentinic
• Dexpanthenol [USAN)
• SMR000857333
• Alcool DL-pantotenilico [Italian]
• SR-05000001760
• EINECS 240-540-6
• UNII-WV9CM0O67Z
• d,l- panthenol
• NCGC00186658-01
• pantothenylol alcohol
• Dexpanthenol Racemate
• Panthenol [USAN:USP:INN:BAN:JAN]
• 2,3-dimethylbutyramide
• DL-Panthenol, 99%
• Panthenol (USP/INN)
• PANTHENOL [INN]
• PANTHENOL, DL-
• PANTHENOL [USAN]
• (+-)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
• PANTHENOL [VANDF]
• PANTHENOL [MART.]
• Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+)- (9CI)
• EC 240-540-6
• DL-PANTHENOL [FCC]
• PANTHENOL [WHO-DD]
• SCHEMBL15567
• DL-PANTHENOL [VANDF]
• MLS001336015
• MLS001336016
• (R)-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
• orb1308759
• CHEMBL1371937
• D-(+)-2,3-dimethylbutyramide
• PANTHENOL [USP MONOGRAPH]
• 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide
• HMS2093B14
• HMS2234M16
• HMS3371M11
• HMS5083J13
• HMS5083O16
• Pharmakon1600-01505420
• Pharmakon1600-01505656
• (+/-)-PANTOTHENYL ALCOHOL
• HY-B1024
• MSK28214
• PANTHENOL, RACEMIC [USP-RS]
• Tox21_302660
• Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+-)-
• Butyramide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, DL-
• NSC759127
• NSC759899
• s4566
• STL453540
• AKOS015841508
• Butanamide, 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (+/-)-
• CCG-213502
• CS-4541
• NSC 759899
• NSC-759127
• SB44496
• NCGC00256864-01
• AS-56363
• DA-09547
• FD170517
• SBI-0206818.P001
• CAS-16485-10-2
• DB-056494
• NS00000985
• P1318
• D03726
• H11256
• AB00918367_05
• F225733
• Q196473
• SR-05000001760-1
• SR-05000001760-3
• 3-(2,4-Dihydroxy-3,3-dimethylbutyramido)-1-propanol
• BRD-A59413292-001-04-1
• BRD-A59413292-001-08-2
• Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-
• (+/-)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide
• D-2,4-Dihydroxy-3,3-dimethyl-N-(3-hydroxypropyl)butyramide
• (+/-)-2,4-dihydroxy-n-(3-hydroxypropyl)-3,3-dimethylbutyramide
• Butanamide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, (R)-
• Butyramide,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-, D-(+)-
• Panthenol, racemic, United States Pharmacopeia (USP) Reference Standard
• (+/-)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide
• BUTYRAMIDE, .ALPHA.,.GAMMA.-DIHYDROXY-N-(3-HYDROXYPROPYL)-.BETA.,.BETA.-DIMETHYL-
• BUTYRAMIDE, 2,4-DIHYDROXY-N-(3-HYDROXYPROPYL)-3,3-DIMETHYL-, (+/-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6271	62.71%
Caco-2	+	0.6601	66.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6880	68.80%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.9460	94.60%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9634	96.34%
P-glycoprotein substrate	-	0.5499	54.99%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.6183	61.83%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.9562	95.62%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9642	96.42%
CYP inhibitory promiscuity	-	0.9045	90.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.7821	78.21%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6035	60.35%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.9057	90.57%
skin sensitisation	-	0.9070	90.70%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6830	68.30%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7354	73.54%
Acute Oral Toxicity (c)	III	0.5853	58.53%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.6879	68.79%
Thyroid receptor binding	-	0.6153	61.53%
Glucocorticoid receptor binding	-	0.5828	58.28%
Aromatase binding	-	0.8514	85.14%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.9537	95.37%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.41%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.83%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.90%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.33%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.56%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.74%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.27%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.96%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.32%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.59%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.83%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.81%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.09%	97.21%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 4678
• NPASS: NPC326283
• ChEMBL: CHEMBL1371937