3-Bromo-4-nitroaniline

Introduction

CAS No. :	40787-96-0	MDL No. :	MFCD07783047
Formula :	C6H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLAIFIDRVAAEBW-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	11834877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.918 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.751 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.14 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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