(S)-8-Chloro-2-(pyrrolidin-2-yl)benzofuro[3,2-d]pyrimidin-4(3H)-one xhydrochloride

Introduction

CAS No. :	1169562-71-3	MDL No. :	MFCD28023577
Formula :	C14H13Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	326.18	Pubchem ID :	-
Synonyms :	BMS-863233;XL413;BMS-863233 hydrochloride	Chemical Name :	(S)-8-Chloro-2-(pyrrolidin-2-yl)benzofuro[3,2-d]pyrimidin-4(3H)-one xhydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.1
TPSA :	70.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0241 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.024 mg/ml ; 0.0000736 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000705 mg/ml ; 0.00000216 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

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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