(S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one

Introduction

CAS No. :	870281-34-8	MDL No. :	MFCD28411423
Formula :	C21H16FN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOCINCLJNAXZQF-LBPRGKRZSA-N
M.W :	401.40	Pubchem ID :	11618268
Synonyms :	GS-9820;CAL-120	Chemical Name :	(S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.14
TPSA :	101.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00854 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00441 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.9
Solubility :	0.00000505 mg/ml ; 0.0000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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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