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Isobutylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Isobutylamine
IUPAC Name: 2-methylpropan-1-amine
Molecular Formula: C4H11N
SMILES: CC(C)CN
Inchi: 1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
Inchi Key: KDSNLYIMUZNERS-UHFFFAOYSA-N
Cas No: 78-81-9

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 6558
Zinc: ZINC4658586
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 73.14
Mass (g/mol) 73.089
Molar Refractivity 24.05
Net Charge 1
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 26.02
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -85
Boiling Point (°C@760.00mm Hg) 67.00 to 71.00
Vapor Pressure (mmHg@25.00 °C) 138
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.601
iLOGP 1.57
XLOGP3 0.73
WLOGP 0.60
MLOGP 0.75
ESOL Log S -0.69
ESOL Solubility (mg/ml) 15
ESOL Solubility (mol/l) 0.205
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 10.2
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -0.61
Silicos-IT Solubility (mg/ml) 17.9
Silicos-IT Solubility (mol/l) 0.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.23
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.12
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.121
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