9-(2-Chloro-6-fluorobenzyl)-9H-purin-6-amine

Introduction

CAS No. :	55779-18-5	MDL No. :	MFCD00867210
Formula :	C12H9ClFN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAPNOSFRRMHNBJ-UHFFFAOYSA-N
M.W :	277.68	Pubchem ID :	41574
Synonyms :		Chemical Name :	9-(2-Chloro-6-fluorobenzyl)-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.44
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0792 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.081 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00443 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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