4-Methyl-2-nitrobenzoic acid

Introduction

CAS No. :	27329-27-7	MDL No. :	MFCD00033899
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZLLSSGOPIGKDO-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	255027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.19
TPSA :	83.12 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.272 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0175 mg/ml ; 0.0000965 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.24 mg/ml ; 0.0289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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