(R)-6-Amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one

Introduction

CAS No. :	1351636-18-4	MDL No. :	MFCD28386296
Formula :	C25H22N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEJLPXCPMNSRAM-GOSISDBHSA-N
M.W :	454.48	Pubchem ID :	54755438
Synonyms :	ONO-4059;GS-4059;ONO-WG-307	Chemical Name :	(R)-6-Amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-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 :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.02
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.01 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00563 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00206 mg/ml ; 0.00000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

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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