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Isopropyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Isopropyl isothiocyanate
IUPAC Name: 2-isothiocyanatopropane
Molecular Formula: C4H7NS
SMILES: CC(C)N=C=S
Inchi: 1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
Inchi Key: VHBFEIBMZHEWSX-UHFFFAOYSA-N
Cas No: 2253-73-8

Functional Group

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: 75263
Zinc: ZINC1841344
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 101.17
Mass (g/mol) 101.03
Molar Refractivity 30.50
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 136.00 to 138.00
Vapor Pressure (mmHg@25.00 °C) 7.583
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.498
iLOGP 2.05
XLOGP3 2.37
WLOGP 1.50
MLOGP 2.08
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.29
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.94
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.82
Silicos-IT Solubility (mg/ml) 15.2
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.23
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.623
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.515
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