1-(5-Bromo-2-hydroxy-3-nitrophenyl)propan-1-one

Introduction

CAS No. :	90725-67-0	MDL No. :	MFCD01067741
Formula :	C9H8BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZOPMNBEGDCJSP-UHFFFAOYSA-N
M.W :	274.07	Pubchem ID :	51057969
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.99
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.11 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0176 mg/ml ; 0.0000643 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.439 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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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