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Allyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: very high
Threshold: 8X10-3 PPM

General Information

Common Name: Allyl isothiocyanate
IUPAC Name: 3-isothiocyanatoprop-1-ene
Molecular Formula: C4H5NS
SMILES: C=CCN=C=S
Inchi: 1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Inchi Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Cas No: 57-06-7

Functional Group

Alkene
Isothiocyanates
N-Compounds
S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5971
Zinc: ZINC1687017
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 99.15
Mass (g/mol) 99.014
Molar Refractivity 30.03
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -102.50 to -101.00
Boiling Point (°C@760.00mm Hg) 150.00 to 152.00
Vapor Pressure (mmHg@25.00 °C) 3.7
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.275
iLOGP 1.93
XLOGP3 2.41
WLOGP 1.28
MLOGP 1.98
ESOL Log S -1.84
ESOL Solubility (mg/ml) 1.43
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.99
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.85
Silicos-IT Solubility (mg/ml) 14.1
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.398
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.693
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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