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Hexyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Hexyl isothiocyanate
IUPAC Name: 1-isothiocyanatohexane
Molecular Formula: C7H13NS
SMILES: CCCCCCN=C=S
Inchi: 1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
Inchi Key: WXYAXKKXIGHXDS-UHFFFAOYSA-N
Cas No: 4404-45-9

Functional Group

Isothiocyanates
N-Compounds
S-compounds

Drug Likeness

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

Cross References

PubChem: 78120
Zinc: ZINC2146665
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.25
Mass (g/mol) 143.077
Molar Refractivity 44.93
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 218.00 to 219.00
Vapor Pressure (mmHg@25.00 °C) 0.261
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.67
iLOGP 2.79
XLOGP3 3.93
WLOGP 2.67
MLOGP 3.22
ESOL Log S -2.87
ESOL Solubility (mg/ml) 0.191
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.56
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.49
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) -4.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.931
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.741
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