595610-40-5 5-(4-Chlorophenyl)-2H-pyrazole-3-carboxylic acid ethyl ester

Introduction

CAS No. :	595610-40-5	MDL No. :	MFCD03130040
Formula :	C12H11ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAXKEDUSKXDFJA-UHFFFAOYSA-N
M.W :	250.68	Pubchem ID :	619485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.12
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0728 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.033 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.0035 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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