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CID 11664966

Odors

No information available

Receptor Interaction

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

General Information

Common Name: CID 11664966
IUPAC Name: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
Molecular Formula: C20H19F3N2O4
SMILES: C/C(=NOCC1=CC=CC=C1/C(=NOC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F
Inchi: 1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
Inchi Key: ONCZDRURRATYFI-TVJDWZFNSA-N
Cas No: 141517-21-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 11664966
Zinc: ZINC143101053
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 408.37
Mass (g/mol) 408.13
Molar Refractivity 100.72
Net Charge
HBD
HBA 9
Rt Bonds 9
Rings 2
TPSA 69.48
Hetero Atoms 9
Heavy Atoms 29
Aromatic Heavy Atoms 12
Melting Point (°C) 72.9
Boiling Point (°C@760.00mm Hg) 470.35
Vapor Pressure (mmHg@25.00 °C) 2.5
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 3.921
iLOGP 3.48
XLOGP3 4.22
WLOGP 5.17
MLOGP 3.29
ESOL Log S -4.74
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.39
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.64
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.3
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.672
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