((1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol hydrochloride

Introduction

CAS No. :	172015-79-1	MDL No. :	MFCD12546177
Formula :	C11H13Cl2N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZJFPECAPXUELG-HHQFNNIRSA-N
M.W :	302.16	Pubchem ID :	23654840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.57
TPSA :	89.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.39 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.292 mg/ml ; 0.000965 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.9 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.45

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P314-P333+P313-P501	UN#:	N/A
Hazard Statements:	H302-H317-H318-H372-H412	Packing Group:	N/A
GHS Pictogram:

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