(R)-2-(1-(6-Amino-5-chloropyrimidine-4-carboxamido)ethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-y

Introduction

CAS No. :	1096708-71-2	MDL No. :	MFCD22571730
Formula :	C17H12Cl2F3N7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWMJHAFYPMOMGF-ZCFIWIBFSA-N
M.W :	506.29	Pubchem ID :	25161177
Synonyms :	TAK-580;MLN2480;BUB 024;DAY-101;BSK1369;AMG-2112819;BIIB-024	Chemical Name :	(R)-2-(1-(6-Amino-5-chloropyrimidine-4-carboxamido)ethyl)-N-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)thiazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.43
TPSA :	164.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00934 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000394 mg/ml ; 0.000000779 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000304 mg/ml ; 0.00000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

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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