2-(trans-4-(4-(5-((6-(Trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic acid

Introduction

CAS No. :	956136-95-1	MDL No. :	MFCD25562905
Formula :	C25H24F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXALXAKNHIROPE-UHFFFAOYSA-N
M.W :	455.47	Pubchem ID :	53387035
Synonyms :	LCQ-908	Chemical Name :	2-(trans-4-(4-(5-((6-(Trifluoromethyl)pyridin-3-yl)amino)pyridin-2-yl)phenyl)cyclohexyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.29
TPSA :	75.11 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.65
Log Po/w (WLOGP) :	7.81
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	5.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000311 mg/ml ; 0.000000684 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.99
Solubility :	0.0000464 mg/ml ; 0.000000102 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.48
Solubility :	0.00000151 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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