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Oxyphenbutazone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Oxyphenbutazone
IUPAC Name: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Molecular Formula: C19H20N2O3
SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3
Inchi: 1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
Inchi Key: HFHZKZSRXITVMK-UHFFFAOYSA-N
Cas No: 129-20-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 4641
Zinc: ZINC1606505
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 324.37
Mass (g/mol) 324.147
Molar Refractivity 99.78
Net Charge -1
HBD 1
HBA 3
Rt Bonds 5
Rings 3
TPSA 60.85
Hetero Atoms 5
Heavy Atoms 24
Aromatic Heavy Atoms 12
Melting Point (°C) 96
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.26
LogP 3.493
iLOGP 3.00
XLOGP3 2.72
WLOGP 2.73
MLOGP 2.95
ESOL Log S -3.60
ESOL Solubility (mg/ml) 0.081
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.65
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.97
Silicos-IT Solubility (mg/ml) 0
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) -6.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.07
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.037
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0