N-(2-Chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)th

Introduction

CAS No. :	863127-77-9	MDL No. :	MFCD08704581
Formula :	C22H28ClN7O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHXFZZNHDVTMLI-UHFFFAOYSA-N
M.W :	506.02	Pubchem ID :	11540687
Synonyms :	BMS-354825 monohydrate	Chemical Name :	N-(2-Chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	141.68
TPSA :	143.98 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00842 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.000798 mg/ml ; 0.00000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.000067 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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