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Clodinafop-Propargyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Clodinafop-Propargyl
IUPAC Name: prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate
Molecular Formula: C17H13ClFNO4
SMILES: C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl
Inchi: 1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1
Inchi Key: JBDHZKLJNAIJNC-LLVKDONJSA-N
Cas No: 105512-06-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 92431
Zinc: ZINC2382730
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 349.74
Mass (g/mol) 349.052
Molar Refractivity 85.70
Net Charge
HBD
HBA 6
Rt Bonds 7
Rings 2
TPSA 57.65
Hetero Atoms 7
Heavy Atoms 24
Aromatic Heavy Atoms 12
Melting Point (°C) 59.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 2.40X10-8
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 3.61
iLOGP 3.64
XLOGP3 3.90
WLOGP 4.11
MLOGP 2.96
ESOL Log S -4.37
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.81
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.49
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) -5.66
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.347
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.778
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