4-Bromo-3-methyl-5-nitrobenzamide

Introduction

CAS No. :	1807208-72-5	MDL No. :	MFCD28745107
Formula :	C8H7BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAHXBPXTQUXLTK-UHFFFAOYSA-N
M.W :	259.06	Pubchem ID :	118810423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.02
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.529 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.179 mg/ml ; 0.000689 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.634 mg/ml ; 0.00245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

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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