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Isobutyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: Isobutyl isothiocyanate
IUPAC Name: 1-isothiocyanato-2-methylpropane
Molecular Formula: C5H9NS
SMILES: CC(C)CN=C=S
Inchi: 1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
Inchi Key: NSDDRJXKROCWRZ-UHFFFAOYSA-N
Cas No: 591-82-2

Functional Group

Alkanes
Isothiocyanates

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 68960
Zinc: ZINC1846032
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 115.20
Mass (g/mol) 115.046
Molar Refractivity 35.31
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 160.00 
Vapor Pressure (mmHg@25.00 °C) 4.73
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.745
iLOGP 2.27
XLOGP3 2.82
WLOGP 1.75
MLOGP 2.48
ESOL Log S -2.20
ESOL Solubility (mg/ml) 0.729
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.41
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.25
Silicos-IT Solubility (mg/ml) 6.49
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.869
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.591
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