3-Bromo-1-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	871239-17-7	MDL No. :	MFCD16683351
Formula :	C10H6BrClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTIZKCSYDWNCRM-UHFFFAOYSA-N
M.W :	301.52	Pubchem ID :	62113184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.23
TPSA :	55.12 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0178 mg/ml ; 0.0000591 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0175 mg/ml ; 0.000058 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0528 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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