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1-Nonanethiol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

General Information

Common Name: 1-Nonanethiol
IUPAC Name: nonane-1-thiol
Molecular Formula: C9H20S
SMILES: CCCCCCCCCS
Inchi: 1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Inchi Key: ZVEZMVFBMOOHAT-UHFFFAOYSA-N
Cas No: 1455-21-6

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 15077
Zinc: ZINC95736258
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.32
Mass (g/mol) 160.129
Molar Refractivity 53.31
Net Charge
HBD
HBA 0
Rt Bonds 7
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -20.1
Boiling Point (°C@760.00mm Hg) 219.00 to 220.00
Vapor Pressure (mmHg@25.00 °C) 0.172
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.667
iLOGP 2.98
XLOGP3 4.74
WLOGP 3.67
MLOGP 3.61
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.07
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.28
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.60
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.016
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.924
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0