3-Methoxy-4-nitrobenzoic acid

Introduction

CAS No. :	5081-36-7	MDL No. :	MFCD00007353
Formula :	C8H7NO5	Boiling Point :	-
Linear Structure Formula :	C6H3(OCH3)(NO2)CO2H	InChI Key :	PWURRRRGLCVBMX-UHFFFAOYSA-N
M.W :	197.15	Pubchem ID :	78764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	48.72
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.01 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.095 mg/ml ; 0.000482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	10.3 mg/ml ; 0.052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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