3-Bromo-2-methyl-5-nitroaniline

Introduction

CAS No. :	1000342-34-6	MDL No. :	MFCD09880011
Formula :	C7H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AORXQFQBVQILBL-UHFFFAOYSA-N
M.W :	231.05	Pubchem ID :	24729460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.33
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.279 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.124 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.499 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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