4-Bromo-N-methyl-2-nitroaniline

Introduction

CAS No. :	53484-26-7	MDL No. :	MFCD00624242
Formula :	C7H7BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFTUKVAJYOQKRS-UHFFFAOYSA-N
M.W :	231.05	Pubchem ID :	258042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.27
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.083 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0258 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.194 mg/ml ; 0.000839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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