4-Bromo-N,N-dimethyl-3-nitroaniline

Introduction

CAS No. :	70076-04-9	MDL No. :	MFCD02062996
Formula :	C8H9BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMLRNMMRKWXQLD-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	720606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.17
TPSA :	49.06 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.159 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.138 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.439 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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