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Hexylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Hexylamine
IUPAC Name: hexan-1-amine
Molecular Formula: C6H15N
SMILES: CCCCCCN
Inchi: 1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
Inchi Key: BMVXCPBXGZKUPN-UHFFFAOYSA-N
Cas No: 111-26-2

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 8102
Zinc: ZINC1531059
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 101.19
Mass (g/mol) 101.12
Molar Refractivity 33.66
Net Charge 1
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 26.02
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -24.00 to -22.00
Boiling Point (°C@760.00mm Hg) 130.00 to 133.00
Vapor Pressure (mmHg@25.00 °C) 9.119
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.525
iLOGP 2.01
XLOGP3 2.06
WLOGP 1.53
MLOGP 1.53
ESOL Log S -1.50
ESOL Solubility (mg/ml) 3.19
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 0.59
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.85
Silicos-IT Solubility (mg/ml) 1.41
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.919
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.879
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