(S)-9-(1-Acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one

Introduction

CAS No. :	1351635-67-0	MDL No. :	MFCD29049511
Formula :	C25H24N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSUDUUBCXJUFRL-SFHVURJKSA-N
M.W :	456.50	Pubchem ID :	89455219
Synonyms :	GS-4059 analog;ONO-WG-307;ONO-4059 analogue	Chemical Name :	(S)-9-(1-Acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.38
TPSA :	108.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0123 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00638 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.00116 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

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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