7-Methyl-2-octanol

Details

• Internal ID: 7e53ab51-5838-48bc-ad0e-d4735768050a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 7-methyloctan-2-ol
• SMILES (Canonical): CC(C)CCCCC(C)O
• SMILES (Isomeric): CC(C)CCCCC(C)O
• InChI: InChI=1S/C9H20O/c1-8(2)6-4-5-7-9(3)10/h8-10H,4-7H2,1-3H3
• InChI Key: NOEKZKTXHKNMAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₀O
• Molecular Weight: 144.25 g/mol
• Exact Mass: 144.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 2-Octanol, 7-methyl-
• 66793-83-7
• SCHEMBL195900
• DTXSID50423801
• NOEKZKTXHKNMAQ-UHFFFAOYSA-N
• AKOS013837617

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.8443	84.43%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4807	48.07%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9747	97.47%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9605	96.05%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9222	92.22%
CYP3A4 substrate	-	0.6905	69.05%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.6696	66.96%
CYP3A4 inhibition	-	0.9490	94.90%
CYP2C9 inhibition	-	0.8919	89.19%
CYP2C19 inhibition	-	0.9004	90.04%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.6164	61.64%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.8920	89.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.7346	73.46%
Eye corrosion	+	0.8336	83.36%
Eye irritation	+	0.9405	94.05%
Skin irritation	+	0.7521	75.21%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6597	65.97%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9241	92.41%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8346	83.46%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.7840	78.40%
Estrogen receptor binding	-	0.9156	91.56%
Androgen receptor binding	-	0.9256	92.56%
Thyroid receptor binding	-	0.8070	80.70%
Glucocorticoid receptor binding	-	0.8242	82.42%
Aromatase binding	-	0.8748	87.48%
PPAR gamma	-	0.8873	88.73%
Honey bee toxicity	-	0.9748	97.48%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.4733	47.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.99%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	85.62%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	82.00%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.54%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.66%	85.14%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 6427125
• NPASS: NPC203704