2-Chloro-9H-purin-6-amine

Introduction

CAS No. :	31458-56-7	MDL No. :	MFCD00127773
Formula :	C5H4ClN5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBJGQJWNMZDFKL-UHFFFAOYSA-N
M.W :	169.57	Pubchem ID :	94904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.1
TPSA :	80.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.9 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.74 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.649 mg/ml ; 0.00383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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