1-(5-Bromopyrimidin-2-yl)-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	1956309-69-5	MDL No. :	MFCD27923707
Formula :	C11H7BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCTJOJARNWILKM-UHFFFAOYSA-N
M.W :	291.10	Pubchem ID :	72710331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.19
TPSA :	63.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.165 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.808 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00715 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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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