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

Introduction

CAS No. :	500011-86-9	MDL No. :	MFCD08689880
Formula :	C9H5BrClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FORBXGROTPOMEH-UHFFFAOYSA-N
M.W :	302.51	Pubchem ID :	11587535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.03
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0509 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0538 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.125 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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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