4,5-Dimethoxy-2-nitrobenzoic acid

Introduction

CAS No. :	4998-07-6	MDL No. :	MFCD00014697
Formula :	C9H9NO6	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3O)2COOHNO2	InChI Key :	WWCMFGBGMJAJRX-UHFFFAOYSA-N
M.W :	227.17	Pubchem ID :	78690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.21
TPSA :	101.58 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.12 mg/ml ; 0.00932 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.255 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	8.74 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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