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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: 1-(2-aminophenyl)ethanone
Molecular Formula: C8H9NO
SMILES: CC(=O)C1=CC=CC=C1N
Inchi: 1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
Inchi Key: GTDQGKWDWVUKTI-UHFFFAOYSA-N
Cas No: 551-93-9

Functional Group

Amines
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11086
Zinc: ZINC164490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 135.16
Mass (g/mol) 135.068
Molar Refractivity 41.04
Net Charge
HBD 1
HBA 1
Rt Bonds 1
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 1.471
iLOGP 1.46
XLOGP3 1.63
WLOGP 1.48
MLOGP 1.12
ESOL Log S -2.08
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.15
Ali Solubility (mg/ml) 0.96
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 0.62
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) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.677
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.379
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