3-Bromo-4-methoxy-5-nitro-benzoic acid

Introduction

CAS No. :	954815-08-8	MDL No. :	MFCD09881755
Formula :	C8H6BrNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WYCKROZPOJCKCA-UHFFFAOYSA-N
M.W :	276.04	Pubchem ID :	17733362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.42
TPSA :	92.35 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.371 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0866 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	2.05 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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

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