706811-25-8|5-(4-Bromophenyl)-6-hydroxypyrimidin-4(1H)-one

Introduction

CAS No. :	706811-25-8	MDL No. :	MFCD13151898
Formula :	C10H7BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIUMVXYVNAISNG-UHFFFAOYSA-N
M.W :	267.08	Pubchem ID :	54191439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.21
TPSA :	66.24 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0696 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0815 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0358 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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