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Benzyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzyl isothiocyanate
IUPAC Name: isothiocyanatomethylbenzene
Molecular Formula: C8H7NS
SMILES: C1=CC=C(C=C1)CN=C=S
Inchi: 1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Inchi Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Cas No: 622-78-6

Functional Group

Isothiocyanates
N-Compounds
S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 2346
Zinc: ZINC1529592
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 149.21
Mass (g/mol) 149.03
Molar Refractivity 45.38
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 41
Boiling Point (°C@760.00mm Hg) 242.00 to 243.00
Vapor Pressure (mmHg@25.00 °C) 0.02
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.289
iLOGP 2.19
XLOGP3 3.16
WLOGP 2.14
MLOGP 3.28
ESOL Log S -3.07
ESOL Solubility (mg/ml) 0.128
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.76
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.98
Silicos-IT Solubility (mg/ml) 0.16
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) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.765
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.279
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