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3-Mercaptooctanal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercaptooctanal
IUPAC Name: 3-sulfanyloctanal
Molecular Formula: C7H8N2O
SMILES: CCCCCC(CC=O)S
Inchi: 1S/C8H16OS/c1-2-3-4-5-8(10)6-7-9/h7-8,10H,2-6H2,1H3
Inchi Key: CQZARDZYAZYHBT-UHFFFAOYSA-N
Cas No: 473438-39-0

Functional Group

Aldehydes
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 527442
Zinc: ZINC32165411
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 160.092
Molar Refractivity 37.19
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings
TPSA 42.85
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220
Vapor Pressure (mmHg@25.00 °C) 0.099
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 2.454
iLOGP 1.52
XLOGP3 0.20
WLOGP 0.99
MLOGP -0.75
ESOL Log S -1.19
ESOL Solubility (mg/ml) 8.83
ESOL Solubility (mol/l) 0.065
ESOL Class: esol_class Very soluble
Ali Log S -0.66
Ali Solubility (mg/ml) 29.9
Ali Solubility (mol/l) 0.22
Ali Class Very soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 0.62
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) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.637
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.836
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