Octadecane-1,4-diol

Details

• Internal ID: 0aee24c6-afc8-4605-921c-939f4febacac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: octadecane-1,4-diol
• SMILES (Canonical): CCCCCCCCCCCCCCC(CCCO)O
• SMILES (Isomeric): CCCCCCCCCCCCCCC(CCCO)O
• InChI: InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17-19/h18-20H,2-17H2,1H3
• InChI Key: IXPJJKQWVAWRQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₈O₂
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.287180451 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.5636	56.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4865	48.65%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9071	90.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7994	79.94%
P-glycoprotein inhibitior	-	0.9259	92.59%
P-glycoprotein substrate	-	0.8643	86.43%
CYP3A4 substrate	-	0.6871	68.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7098	70.98%
CYP3A4 inhibition	-	0.8595	85.95%
CYP2C9 inhibition	-	0.8859	88.59%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	+	0.5767	57.67%
CYP2C8 inhibition	-	0.9632	96.32%
CYP inhibitory promiscuity	-	0.8318	83.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7535	75.35%
Eye corrosion	+	0.5189	51.89%
Eye irritation	+	0.8408	84.08%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5190	51.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5403	54.03%
skin sensitisation	+	0.6740	67.40%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9403	94.03%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	-	0.7990	79.90%
Androgen receptor binding	-	0.8363	83.63%
Thyroid receptor binding	+	0.5614	56.14%
Glucocorticoid receptor binding	-	0.5948	59.48%
Aromatase binding	-	0.7462	74.62%
PPAR gamma	-	0.6295	62.95%
Honey bee toxicity	-	0.9901	99.01%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	-	0.4928	49.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.40%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.67%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	94.99%	87.45%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.14%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.75%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.23%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.01%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.45%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.68%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.46%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	82.35%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	81.27%	98.03%

Plants that contains it

• Dorstenia psilurus

Cross-Links

• PubChem: 18949695
• LOTUS: LTS0157540
• wikiData: Q105122362