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2-Heptanethiol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2-Heptanethiol
IUPAC Name: heptane-2-thiol
Molecular Formula: C8H16O2
SMILES: CCCCCC(C)S
Inchi: 1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
Inchi Key: DAZNOIJJVKASGS-UHFFFAOYSA-N
Cas No: 628-00-2

Functional Group

S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 522071
Zinc: ZINC15272291
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 132.097
Molar Refractivity 41.85
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 164.00 
Vapor Pressure (mmHg@25.00 °C) 2.471
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.885
iLOGP 2.55
XLOGP3 2.31
WLOGP 1.98
MLOGP 1.96
ESOL Log S -1.93
ESOL Solubility (mg/ml) 1.71
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.50
Ali Solubility (mg/ml) 0.46
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 3.66
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.892
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.942
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