2,4-Dimethyl-3-pentanol

Details

• Internal ID: c77166a4-122f-4fee-bd6c-b6aaedc1be27
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 2,4-dimethylpentan-3-ol
• SMILES (Canonical): CC(C)C(C(C)C)O
• SMILES (Isomeric): CC(C)C(C(C)C)O
• InChI: InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
• InChI Key: BAYAKMPRFGNNFW-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O
• Molecular Weight: 116.20 g/mol
• Exact Mass: 116.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2,4-Dimethylpentan-3-ol
• Diisopropylcarbinol
• Diisopropylmethanol
• 3-Pentanol, 2,4-dimethyl-
• 2,4-Dimethyl-3-hydroxypentane
• NSC 8696
• EINECS 209-993-7
• UNII-N54K81P01F
• N54K81P01F
• NSC-8696
• DIISOPROPYLMETHYL ALCOHOL
• DTXSID9022075
• 2,4-DIMETHYL-3-PENTYL ALCOHOL
• 2,4Dimethylpentan3ol
• RefChem:82505
• 3Pentanol, 2,4dimethyl
• 2,4Dimethyl3hydroxypentane
• DTXCID302075
• UN1987
• BAYAKMPRFGNNFW-UHFFFAOYSA-N
• InChI=1/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H
• 600-36-2
• MFCD00008921
• NSC8696
• 2.4-Dimethyl-3-pentanol
• 2,4-dimethyl-pentan-3-ol
• SCHEMBL21031
• QSPL 066
• SCHEMBL1169024
• SCHEMBL1377688
• CHEMBL2260956
• US9688669, Example 28
• BDBM174161
• 2,4-Dimethyl-3-pentanol, 99%
• AKOS009158651
• LS-13377
• CS-0224337
• D2387
• NS00034288
• EN300-118967
• F71272
• A832583
• Q27284566

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.5701	57.01%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5388	53.88%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.9679	96.79%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9331	93.31%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.9902	99.02%
CYP3A4 substrate	-	0.8207	82.07%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	-	0.7247	72.47%
CYP3A4 inhibition	-	0.9674	96.74%
CYP2C9 inhibition	-	0.9503	95.03%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	-	0.9990	99.90%
CYP inhibitory promiscuity	-	0.9394	93.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.6283	62.83%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	+	0.9902	99.02%
Eye irritation	+	0.9628	96.28%
Skin irritation	+	0.7756	77.56%
Skin corrosion	-	0.5424	54.24%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8184	81.84%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9590	95.90%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5838	58.38%
Acute Oral Toxicity (c)	IV	0.4710	47.10%
Estrogen receptor binding	-	0.9385	93.85%
Androgen receptor binding	-	0.9132	91.32%
Thyroid receptor binding	-	0.8556	85.56%
Glucocorticoid receptor binding	-	0.8916	89.16%
Aromatase binding	-	0.8299	82.99%
PPAR gamma	-	0.8575	85.75%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.8201	82.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.32%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 11752
• NPASS: NPC52362