1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone

Introduction

CAS No. :	70978-54-0	MDL No. :	MFCD01631134
Formula :	C8H6BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLNIBJASCGZXHH-UHFFFAOYSA-N
M.W :	260.05	Pubchem ID :	689071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.18
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.207 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0514 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.05 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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