d-Alaninol

Details

• Internal ID: 8b6da720-8d21-44ac-ad57-680959b94643
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols
• IUPAC Name: (2R)-2-aminopropan-1-ol
• SMILES (Canonical): CC(CO)N
• SMILES (Isomeric): C[C@H](CO)N
• InChI: InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1
• InChI Key: BKMMTJMQCTUHRP-GSVOUGTGSA-N
• Popularity: 36 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₉NO
• Molecular Weight: 75.11 g/mol
• Exact Mass: 75.068413911 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 35320-23-1
• (R)-(-)-2-Amino-1-propanol
• (R)-2-Aminopropan-1-ol
• (2R)-2-aminopropan-1-ol
• H-D-Alaninol
• (R)-Alaninol
• 2-Aminopropanol, (-)-
• (R)-2-amino-1-propanol
• 1-Propanol, 2-amino-, (2R)-
• (R)-2-aminopropanol
• (-)-2-aminopropanol
• UNII-770ZI70L3Q
• 770ZI70L3Q
• (2r)-2-amino-1-propanol
• 2-Aminopropyl alcohol
• 2-Amino-propan-1-ol
• PAM (CHRIS Code)
• D-2-amino-propanol
• R-2-Amino-1-propanol
• (d)-alaninol
• 2(R)-aminopropanol
• H-D-Ala-ol
• d-2-amino-1-propanol
• 2-Amino-1-propanol #
• Spectrum2_000831
• Spectrum3_001969
• (2R)-2-amino propanol
• (R)-2-aminopropan-1ol
• R-(-)-ALANINOL
• (R)-2-amino-propan-1-ol
• (R)-2-aminopropan -1-ol
• BSPBio_003569
• (R)-1-hydroxymethylethylamine
• SPBio_000781
• KBio3_002920
• DTXSID30904764
• (A+/-)-2-amino-propan-1-ol
• (R)-(+)-2-amino-1-propanol
• (R) -(-)-2-amino-1-propanol
• CCG-40291
• MFCD00064413
• AKOS006240049
• AKOS015840241
• CS-W011362
• NCGC00177987-01
• (R)-(-)-2-Amino-1-propanol, 98%
• AC-24153
• ((R)-2-HYDROXY-1-METHYLETHYL)AMINE
• A6201
• AM20090557
• EN300-33361
• A-4546
• M03439
• A1-00441
• Q27266526
• Z346076140
• 2A3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.7256	72.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.9287	92.87%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.9763	97.63%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9794	97.94%
CYP3A4 substrate	-	0.8490	84.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3720	37.20%
CYP3A4 inhibition	-	0.9415	94.15%
CYP2C9 inhibition	-	0.9543	95.43%
CYP2C19 inhibition	-	0.9595	95.95%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.8270	82.70%
CYP2C8 inhibition	-	0.9986	99.86%
CYP inhibitory promiscuity	-	0.9747	97.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.6144	61.44%
Skin irritation	+	0.6714	67.14%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9754	97.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8320	83.20%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5963	59.63%
skin sensitisation	-	0.9351	93.51%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6584	65.84%
Acute Oral Toxicity (c)	III	0.7194	71.94%
Estrogen receptor binding	-	0.9582	95.82%
Androgen receptor binding	-	0.9429	94.29%
Thyroid receptor binding	-	0.8862	88.62%
Glucocorticoid receptor binding	-	0.9146	91.46%
Aromatase binding	-	0.9075	90.75%
PPAR gamma	-	0.9307	93.07%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.9683	96.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	90.65%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.70%	97.29%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 80308
• NPASS: NPC170658