4-Bromo-2,3-dimethyl-6-nitroaniline

Introduction

CAS No. :	108485-13-8	MDL No. :	MFCD00051710
Formula :	C8H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRYVCCUUPIZPMI-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	2774619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.3
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.069 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.015 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.217 mg/ml ; 0.000887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine