9-Isopropyl-N2-(4-(4-methylpiperazin-1-yl)phenyl)-N8-(pyridin-3-yl)-9H-purine-2,8-diamine

Introduction

CAS No. :	1350544-93-2	MDL No. :	MFCD30471083
Formula :	C24H29N9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSOHOUHPUOAXIN-UHFFFAOYSA-N
M.W :	443.55	Pubchem ID :	54760385
Synonyms :	SKLB1028	Chemical Name :	9-Isopropyl-N2-(4-(4-methylpiperazin-1-yl)phenyl)-N8-(pyridin-3-yl)-9H-purine-2,8-diamine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.34
TPSA :	87.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00723 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.0059 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.0000464 mg/ml ; 0.000000105 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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