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

Introduction

CAS No. :	41877-24-1	MDL No. :	MFCD10698995
Formula :	C8H6BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFDAUYYWZNNSFV-UHFFFAOYSA-N
M.W :	244.04	Pubchem ID :	12224157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.16
TPSA :	62.89 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.383 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.296 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.26 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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