7-Methyloctan-4-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8cbd25f6-90a0-41ee-9f2d-1393eea696fd
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name	7-methyloctan-4-ol
SMILES (Canonical)	CCCC(CCC(C)C)O
SMILES (Isomeric)	CCCC(CCC(C)C)O
InChI	InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3
InChI Key	KJMBBHZOLRRVMV-UHFFFAOYSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₂₀O
Molecular Weight	144.25 g/mol
Exact Mass	144.151415257 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	3.00
Atomic LogP (AlogP)	2.58
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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7-Methyl-4-octanol

33933-77-6

4-Octanol, 7-methyl-

EINECS 251-748-1

SCHEMBL108353

DTXSID40955520

KJMBBHZOLRRVMV-UHFFFAOYSA-N

AKOS009158077

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8578	85.78%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4630	46.30%
OATP2B1 inhibitior	-	0.8291	82.91%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9662	96.62%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.8806	88.06%
CYP3A4 substrate	-	0.7270	72.70%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.6696	66.96%
CYP3A4 inhibition	-	0.9585	95.85%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.9311	93.11%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.5180	51.80%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9041	90.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	+	0.8375	83.75%
Eye irritation	+	0.9435	94.35%
Skin irritation	-	0.5347	53.47%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5569	55.69%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.9475	94.75%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6409	64.09%
Acute Oral Toxicity (c)	III	0.8630	86.30%
Estrogen receptor binding	-	0.9204	92.04%
Androgen receptor binding	-	0.9386	93.86%
Thyroid receptor binding	-	0.7923	79.23%
Glucocorticoid receptor binding	-	0.9036	90.36%
Aromatase binding	-	0.9064	90.64%
PPAR gamma	-	0.9418	94.18%
Honey bee toxicity	-	0.9765	97.65%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.7705	77.05%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.61%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.14%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	84.19%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	82.75%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.48%	92.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.84%	98.05%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.51%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.26%	96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.