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[ CAS No. 135590-91-9 ] Mefenpyr-diethyl

Cat. No.: A240975
Chemical Structure| 135590-91-9
Chemical Structure| 135590-91-9
Structure of 135590-91-9 * Storage: Sealed in dry,Room Temperature
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* Storage: Sealed in dry,Room Temperature

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Product Details of [ 135590-91-9 ]

CAS No. :135590-91-9 MDL No. :MFCD09753375
Formula : C16H18Cl2N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OPGCOAPTHCZZIW-UHFFFAOYSA-N
M.W : 373.23 Pubchem ID :10937610
Synonyms :
Chemical Name :Diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

Calculated chemistry of [ 135590-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.57
TPSA : 68.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.37
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 3.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.29
Solubility : 0.0191 mg/ml ; 0.0000513 mol/l
Class : Moderately soluble
Log S (Ali) : -4.96
Solubility : 0.00411 mg/ml ; 0.000011 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00289 mg/ml ; 0.00000774 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.91

Safety of [ 135590-91-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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