2-Bromo-5-methoxy-4-nitroaniline

Introduction

CAS No. :	1934530-44-5	MDL No. :	MFCD29038838
Formula :	C7H7BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTAOAXDJMKPHEB-UHFFFAOYSA-N
M.W :	247.05	Pubchem ID :	92132812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.86
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.527 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.221 mg/ml ; 0.000894 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.972 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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