2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole

Introduction

CAS No. :	875787-07-8	MDL No. :	MFCD16495812
Formula :	C21H12ClF5N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYWWJENKIMRJBI-UHFFFAOYSA-N
M.W :	422.78	Pubchem ID :	16734800
Synonyms :	WAY 252623	Chemical Name :	2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.85
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	8.69
Log Po/w (MLOGP) :	6.21
Log Po/w (SILICOS-IT) :	6.88
Consensus Log Po/w :	6.37

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000593 mg/ml ; 0.00000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.71
Solubility :	0.0000821 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.49
Solubility :	0.000000138 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

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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