Acetic acid--octan-1-ol (1/1)

Details

• Internal ID: 8c3419ec-ddb4-4f8e-bb1d-effa60493f4c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: acetic acid;octan-1-ol
• SMILES (Canonical): CCCCCCCCO.CC(=O)O
• SMILES (Isomeric): CCCCCCCCO.CC(=O)O
• InChI: InChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h9H,2-8H2,1H3;1H3,(H,3,4)
• InChI Key: DNKHEORCFQHULZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₂O₃
• Molecular Weight: 190.28 g/mol
• Exact Mass: 190.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 59461-57-3
• SCHEMBL1252719
• DTXSID10851782

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8963	89.63%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7428	74.28%
OATP2B1 inhibitior	-	0.8410	84.10%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9442	94.42%
CYP3A4 substrate	-	0.7323	73.23%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.9568	95.68%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.6387	63.87%
CYP2C8 inhibition	-	0.9675	96.75%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7500	75.00%
Eye corrosion	-	0.6784	67.84%
Eye irritation	+	0.9959	99.59%
Skin irritation	-	0.9048	90.48%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7108	71.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5615	56.15%
skin sensitisation	-	0.7415	74.15%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9058	90.58%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.6783	67.83%
Estrogen receptor binding	-	0.9685	96.85%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.8319	83.19%
Glucocorticoid receptor binding	-	0.9114	91.14%
Aromatase binding	-	0.9335	93.35%
PPAR gamma	-	0.8580	85.80%
Honey bee toxicity	-	0.9968	99.68%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5698	56.98%
Fish aquatic toxicity	+	0.9032	90.32%

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	94.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.82%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.51%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.41%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	87.62%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.24%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.71%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.67%	100.00%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 71442932
• NPASS: NPC285223