2-Chloro-1H-purin-6(7H)-one

Introduction

CAS No. :	13368-14-4	MDL No. :	MFCD00127838
Formula :	C5H3ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIEATFFSFYPBQD-UHFFFAOYSA-N
M.W :	170.56	Pubchem ID :	135421792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.67
TPSA :	66.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-2.0
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	28.0 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	30.0 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	5.87 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

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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