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3-Mercaptohexanal

Odors

Receptor Interaction

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

General Information

Common Name: 3-Mercaptohexanal
IUPAC Name: 3-sulfanylhexanal
Molecular Formula: C11H18N2
SMILES: CCCC(CC=O)S
Inchi: 1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
Inchi Key: MMODARXIJRCRGL-UHFFFAOYSA-N
Cas No: 51755-72-7

Functional Group

Aldehydes
Thiols

Drug Likeness

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

Cross References

PubChem: 527445
Zinc: ZINC13533873
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 132.061
Molar Refractivity 56.16
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 183.00 to 185.00  
Vapor Pressure (mmHg@25.00 °C) 0.682
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP 1.674
iLOGP 2.60
XLOGP3 2.72
WLOGP 2.68
MLOGP 1.46
ESOL Log S -2.80
ESOL Solubility (mg/ml) 0.281
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.92
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.06
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.445
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.104
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