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Cinoxate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cinoxate
IUPAC Name: 2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Molecular Formula: C14H18O4
SMILES: CCOCCOC(=O)/C=C/C1=CC=C(C=C1)OC
Inchi: 1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+
Inchi Key: CMDKPGRTAQVGFQ-RMKNXTFCSA-N
Cas No: 104-28-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 5373773
Zinc: ZINC2041136
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 398.29
Mass (g/mol) 250.121
Molar Refractivity 98.27
Net Charge
HBD 1
HBA 4
Rt Bonds 5
Rings 1
TPSA 59.06
Hetero Atoms 4
Heavy Atoms 24
Aromatic Heavy Atoms 6
Melting Point (°C) 374.6
Boiling Point (°C@760.00mm Hg) 3.400000 mmHg 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.61
LogP 2.288
iLOGP -4.01
XLOGP3 1.97
WLOGP -2.31
MLOGP -1.91
ESOL Log S -3.41
ESOL Solubility (mg/ml) 0.157
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.84
Ali Solubility (mg/ml) 0.58
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.29
Silicos-IT Solubility (mg/ml) 0.2
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.988
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.261
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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