4-Bromo-3-nitrobenzene-1,2-diamine

Introduction

CAS No. :	147021-89-4	MDL No. :	MFCD11040197
Formula :	C6H6BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJXICRJJECIZTR-UHFFFAOYSA-N
M.W :	232.04	Pubchem ID :	15040736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.77
TPSA :	97.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.57 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.117 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.79 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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