1-(2-Bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

Introduction

CAS No. :	182498-32-4	MDL No. :	MFCD00954637
Formula :	C13H10BrN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQBZVUNNWUIPMK-UHFFFAOYSA-N
M.W :	352.14	Pubchem ID :	3854666
Synonyms :		Chemical Name :	1-(2-Bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.71
TPSA :	107.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0577 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00988 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.0092 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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