1-(6-Chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	1193383-09-3	MDL No. :	MFCD25541711
Formula :	C12H6ClF3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXHHASJVTYRJHH-UHFFFAOYSA-N
M.W :	346.65	Pubchem ID :	45102710
Synonyms :	HIF-PHD Inhibitor II	Chemical Name :	1-(6-Chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)-1H-pyrazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.87
TPSA :	93.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0247 mg/ml ; 0.0000712 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00612 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.033 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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