Oct-1-en-1-ol;acetate

Details

• Internal ID: 26a2258a-92d0-4eec-beb3-0bf9529bf828
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: oct-1-en-1-ol;acetate
• SMILES (Canonical): CCCCCCC=CO.CC(=O)[O-]
• SMILES (Isomeric): CCCCCCC=CO.CC(=O)[O-]
• InChI: InChI=1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1
• InChI Key: CHJCXPJPJQGTQK-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉O₃-
• Molecular Weight: 187.26 g/mol
• Exact Mass: 187.133419464 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• DTXSID80701487
• 32717-31-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	+	0.9290	92.90%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5300	53.00%
OATP2B1 inhibitior	-	0.8415	84.15%
OATP1B1 inhibitior	+	0.8402	84.02%
OATP1B3 inhibitior	+	0.8355	83.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9494	94.94%
CYP3A4 substrate	-	0.6170	61.70%
CYP2C9 substrate	+	0.6173	61.73%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.9362	93.62%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	+	0.5276	52.76%
CYP2C8 inhibition	-	0.9103	91.03%
CYP inhibitory promiscuity	-	0.9026	90.26%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7038	70.38%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	+	0.7070	70.70%
Eye irritation	+	0.9818	98.18%
Skin irritation	-	0.7089	70.89%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6622	66.22%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	+	0.7257	72.57%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	+	0.5472	54.72%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.8048	80.48%
Estrogen receptor binding	-	0.9440	94.40%
Androgen receptor binding	-	0.8286	82.86%
Thyroid receptor binding	-	0.8365	83.65%
Glucocorticoid receptor binding	-	0.7864	78.64%
Aromatase binding	-	0.9014	90.14%
PPAR gamma	-	0.7242	72.42%
Honey bee toxicity	-	0.9878	98.78%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.8075	80.75%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.97%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.38%	92.86%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.04%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.55%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.22%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.94%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.51%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.46%	92.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.30%	91.81%
CHEMBL1781	P11387	DNA topoisomerase I	82.46%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.12%	85.94%

Plants that contains it

• Elsholtzia ciliata
• Mosla chinensis

Cross-Links

• PubChem: 53438751
• NPASS: NPC190205