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1-Heptanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Heptanethiol
IUPAC Name: heptane-1-thiol
Molecular Formula: C7H16S
SMILES: CCCCCCCS
Inchi: 1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Inchi Key: VPIAKHNXCOTPAY-UHFFFAOYSA-N
Cas No: 1639-09-4

Functional Group

Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 15422
Zinc: ZINC59558639
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.27
Mass (g/mol) 132.097
Molar Refractivity 43.69
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -43.3
Boiling Point (°C@760.00mm Hg) 175
Vapor Pressure (mmHg@25.00 °C) 1.467
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.887
iLOGP 2.58
XLOGP3 3.80
WLOGP 2.89
MLOGP 2.96
ESOL Log S -2.72
ESOL Solubility (mg/ml) 0.25
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.31
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.77
Silicos-IT Solubility (mg/ml) 0.22
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) -4.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.034
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.385
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