1-Methyl-5-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yl)oxy)-N-(4-(trifluoromethyl)phenyl)

Introduction

CAS No. :	927880-90-8	MDL No. :	MFCD16659061
Formula :	C24H16F6N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YABJJWZLRMPFSI-UHFFFAOYSA-N
M.W :	518.41	Pubchem ID :	11656518
Synonyms :	CHIR-265	Chemical Name :	1-Methyl-5-((2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yl)oxy)-N-(4-(trifluoromethyl)phenyl)-1H-benzo[d]imidazol-2-amine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.44
TPSA :	80.65 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	9.24
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	5.31
Consensus Log Po/w :	5.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000156 mg/ml ; 0.000000302 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.86
Solubility :	0.0000718 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.86
Solubility :	0.0000000724 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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