1-Heptadecanol

Details

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Internal ID 8a994a69-efd0-4fab-bfb3-167dd9b9de34
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name heptadecan-1-ol
SMILES (Canonical) CCCCCCCCCCCCCCCCCO
SMILES (Isomeric) CCCCCCCCCCCCCCCCCO
InChI InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
InChI Key GOQYKNQRPGWPLP-UHFFFAOYSA-N
Popularity 137 references in papers

Physical and Chemical Properties

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Molecular Formula C17H36O
Molecular Weight 256.50 g/mol
Exact Mass 256.276615768 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 7.80
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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Heptadecan-1-ol
1454-85-9
Heptadecanol
HEPTADECYL ALCOHOL
n-Heptadecanol
1-Hydroxyheptadecane
C17H36O
NSC 3921
EINECS 215-932-5
UNII-N3IL85TMCX
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Heptadecanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.8393 83.93%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.7017 70.17%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.8824 88.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.7729 77.29%
P-glycoprotein inhibitior - 0.9399 93.99%
P-glycoprotein substrate - 0.9503 95.03%
CYP3A4 substrate - 0.7564 75.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7296 72.96%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8798 87.98%
CYP2C19 inhibition - 0.9330 93.30%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.9552 95.52%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.7292 72.92%
Eye corrosion + 0.7309 73.09%
Eye irritation + 0.9807 98.07%
Skin irritation + 0.7609 76.09%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5764 57.64%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5312 53.12%
skin sensitisation + 0.8750 87.50%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.6444 64.44%
Acute Oral Toxicity (c) III 0.8548 85.48%
Estrogen receptor binding - 0.8561 85.61%
Androgen receptor binding - 0.8473 84.73%
Thyroid receptor binding - 0.6427 64.27%
Glucocorticoid receptor binding - 0.8661 86.61%
Aromatase binding - 0.8514 85.14%
PPAR gamma - 0.7112 71.12%
Honey bee toxicity - 0.9967 99.67%
Biodegradation + 1.0000 100.00%
Crustacea aquatic toxicity - 0.5057 50.57%
Fish aquatic toxicity + 0.7179 71.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293235 P02545 Prelamin-A/C 2.5 nM
354.8 nM
Potency
Potency
via Super-PRED
via Super-PRED
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 12.6 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2885 P07451 Carbonic anhydrase III 94.65% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.94% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.31% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.30% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.12% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 90.28% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.08% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.66% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.08% 85.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.66% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.02% 97.79%

Cross-Links

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PubChem 15076
NPASS NPC139131
LOTUS LTS0166925
wikiData Q20054528