2-Chloro-9-isopropyl-N-(4-methoxybenzyl)-9H-purin-6-amine

Introduction

CAS No. :	203436-13-9	MDL No. :	MFCD28167882
Formula :	C16H18ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDMSQJKBAMAEQE-UHFFFAOYSA-N
M.W :	331.80	Pubchem ID :	9858785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.49
TPSA :	64.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0185 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00946 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000465 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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