Diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

Introduction

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

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

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

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