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Cinchophen

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cinchophen
IUPAC Name: 2-phenylquinoline-4-carboxylic acid
Molecular Formula: C16H11NO2
SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
Inchi: 1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
Inchi Key: YTRMTPPVNRALON-UHFFFAOYSA-N
Cas No: 132-60-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 8593
Zinc: ZINC125047
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 249.26
Mass (g/mol) 249.079
Molar Refractivity 74.14
Net Charge -1
HBD 1
HBA 3
Rt Bonds 2
Rings 3
TPSA 50.19
Hetero Atoms 3
Heavy Atoms 19
Aromatic Heavy Atoms 16
Melting Point (°C) 214.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.6
iLOGP 1.98
XLOGP3 3.38
WLOGP 3.60
MLOGP 1.62
ESOL Log S -4.01
ESOL Solubility (mg/ml) 0.025
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.11
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.60
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) -5.42
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.09
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.365
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0