6-Methylnonane-2,7-diol

Details

• Internal ID: 109014cf-9955-4dbd-aedc-34114a2be824
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-methylnonane-2,7-diol
• SMILES (Canonical): CCC(C(C)CCCC(C)O)O
• SMILES (Isomeric): CCC(C(C)CCCC(C)O)O
• InChI: InChI=1S/C10H22O2/c1-4-10(12)8(2)6-5-7-9(3)11/h8-12H,4-7H2,1-3H3
• InChI Key: XKEDTYIBDHJVML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₂O₂
• Molecular Weight: 174.28 g/mol
• Exact Mass: 174.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8032	80.32%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5245	52.45%
OATP2B1 inhibitior	-	0.8379	83.79%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9410	94.10%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.8880	88.80%
CYP3A4 substrate	-	0.6807	68.07%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.6696	66.96%
CYP3A4 inhibition	-	0.8724	87.24%
CYP2C9 inhibition	-	0.8646	86.46%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	+	0.6239	62.39%
CYP2C8 inhibition	-	0.9920	99.20%
CYP inhibitory promiscuity	-	0.8070	80.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7495	74.95%
Eye corrosion	+	0.7314	73.14%
Eye irritation	+	0.8695	86.95%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5510	55.10%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	+	0.8664	86.64%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9041	90.41%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6082	60.82%
Acute Oral Toxicity (c)	III	0.8532	85.32%
Estrogen receptor binding	-	0.8628	86.28%
Androgen receptor binding	-	0.8762	87.62%
Thyroid receptor binding	-	0.6189	61.89%
Glucocorticoid receptor binding	-	0.8266	82.66%
Aromatase binding	-	0.8903	89.03%
PPAR gamma	-	0.8566	85.66%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.7171	71.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.62%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	85.82%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.07%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.99%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.49%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

• Lavandula angustifolia

Cross-Links

• PubChem: 163089981
• LOTUS: LTS0215045
• wikiData: Q105329430