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3-Mercaptoheptyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercaptoheptyl acetate
IUPAC Name: 3-sulfanylheptyl acetate
Molecular Formula: C9H18O2S
SMILES: CCCCC(CCOC(=O)C)S
Inchi: 1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3
Inchi Key: JWESHEXXXWDVAQ-UHFFFAOYSA-N
Cas No: 548774-80-7

Functional Group

Esters
Thiols

Drug Likeness

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

Cross References

PubChem: 6430879
Zinc: ZINC14589052
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 190.30
Mass (g/mol) 190.103
Molar Refractivity 54.59
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 65.10
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 242
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 2.428
iLOGP 2.76
XLOGP3 2.62
WLOGP 2.43
MLOGP 2.28
ESOL Log S -2.21
ESOL Solubility (mg/ml) 1.18
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.64
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.53
Silicos-IT Solubility (mg/ml) 0.56
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.695
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.38
Carcinogenicity (Binary) 0
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