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2-Aminoacetophenone

Odors

Receptor Interaction

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

General Information

Common Name: 2-Aminoacetophenone
IUPAC Name: 2-amino-1-phenylethanone
Molecular Formula: C8H9NO
SMILES: C1=CC=C(C=C1)C(=O)CN
Inchi: 1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
Inchi Key: HEQOJEGTZCTHCF-UHFFFAOYSA-N
Cas No: 613-89-8

Functional Group

Amines
Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 11952
Zinc: ZINC53194795 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 135.16
Mass (g/mol) 135.068
Molar Refractivity 39.34
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 43.09
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 20
Boiling Point (°C@760.00mm Hg) 85.00 to 90.00 @ 0.50 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00989
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 0.828
iLOGP 1.11
XLOGP3 0.81
WLOGP 0.83
MLOGP 0.85
ESOL Log S -1.50
ESOL Solubility (mg/ml) 4.27
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -1.30
Ali Solubility (mg/ml) 6.83
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.59
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.697
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.786
Carcinogenicity (Binary) 0
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