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Dimethomorph

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dimethomorph
IUPAC Name: 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
Molecular Formula: C21H22ClNO4
SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
Inchi: 1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
Inchi Key: QNBTYORWCCMPQP-UHFFFAOYSA-N
Cas No: 110488-70-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 86298
Zinc: ZINC2382938
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 387.86
Mass (g/mol) 387.124
Molar Refractivity 109.03
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings 3
TPSA 48.00
Hetero Atoms 6
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C) 148
Boiling Point (°C@760.00mm Hg) 584.9
Vapor Pressure (mmHg@25.00 °C) 7.3
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 3.648
iLOGP 3.67
XLOGP3 2.68
WLOGP 3.27
MLOGP 2.40
ESOL Log S -3.87
ESOL Solubility (mg/ml) 0.053
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.34
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.94
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) -6.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.961
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.045
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 1
OCT2 inhibitor 0