Sec-butylamine

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: Sec-butylamine
IUPAC Name: butan-2-amine
Molecular Formula: C14H20O2
SMILES: CCC(C)N
Inchi: 1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
Inchi Key: BHRZNVHARXXAHW-UHFFFAOYSA-N
Cas No: 13952-84-6

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 24874
Zinc: ZINC3639348
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.31
Mass (g/mol) 73.089
Molar Refractivity 66.38
Net Charge 1
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) -72
Boiling Point (°C@760.00mm Hg) 62.00 to 63.00
Vapor Pressure (mmHg@25.00 °C) 178
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.744
iLOGP 3.09
XLOGP3 3.52
WLOGP 3.35
MLOGP 3.39
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.109
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.76
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.52
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.469
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.187
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