5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid

Introduction

CAS No. :	162758-35-2	MDL No. :	MFCD06411080
Formula :	C17H11Cl3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYAYCOCJAVHQSD-UHFFFAOYSA-N
M.W :	381.64	Pubchem ID :	1519421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.96
TPSA :	55.12 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 :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	5.51
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.82
Consensus Log Po/w :	4.66

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000304 mg/ml ; 0.000000798 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.58
Solubility :	0.0000999 mg/ml ; 0.000000262 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000391 mg/ml ; 0.000000102 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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