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Butyrophenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyrophenone
IUPAC Name: 1-phenylbutan-1-one
Molecular Formula: C10H12O
SMILES: CCCC(=O)C1=CC=CC=C1
Inchi: 1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
Inchi Key: FFSAXUULYPJSKH-UHFFFAOYSA-N
Cas No: 495-40-9

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 10315
Zinc: ZINC1586755
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 148.089
Molar Refractivity 46.25
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 11.00 to 13.00
Boiling Point (°C@760.00mm Hg) 222.00 to 229.00
Vapor Pressure (mmHg@25.00 °C) 0.073
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.669
iLOGP 2.13
XLOGP3 2.77
WLOGP 2.67
MLOGP 2.40
ESOL Log S -2.71
ESOL Solubility (mg/ml) 0.289
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.78
Ali Solubility (mg/ml) 0.24
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.04
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) -5.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.85
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.663
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