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Kresoxim-Methyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Kresoxim-Methyl
IUPAC Name: methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
Molecular Formula: C18H19NO4
SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2/C(=NOC)/C(=O)OC
Inchi: 1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
Inchi Key: ZOTBXTZVPHCKPN-HTXNQAPBSA-N
Cas No: 143390-89-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 6112114
Zinc: ZINC900704
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 127.60
Mass (g/mol) 313.131
Molar Refractivity 5.75
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 5
Heavy Atoms 1
Aromatic Heavy Atoms 0
Melting Point (°C) 99
Boiling Point (°C@760.00mm Hg) 429.43 
Vapor Pressure (mmHg@25.00 °C) 1.72
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.098
iLOGP 0.00
XLOGP3 8.08
WLOGP 6.42
MLOGP 4.54
ESOL Log S -7.13
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.13
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.55
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -2.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.902
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.713
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
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