(2-((5-Chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)

Introduction

CAS No. :	1197953-54-0	MDL No. :	MFCD29472221
Formula :	C29H39ClN7O2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AILRADAXUVEEIR-UHFFFAOYSA-N
M.W :	584.09	Pubchem ID :	68165256
Synonyms :	AP-26113	Chemical Name :	(2-((5-Chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	176.58
TPSA :	95.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.02
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000372 mg/ml ; 0.000000637 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.39
Solubility :	0.00024 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.71
Solubility :	0.00000114 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.27

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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