4-(3-Bromophenyl)pyrimidin-2-ol

Introduction

CAS No. :	888968-67-0	MDL No. :	MFCD17215826
Formula :	C10H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBUXCGXGEJLZBJ-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	57438375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.19
TPSA :	46.01 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0693 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.181 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00887 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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

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