3-Methyl-5-nitrobenzoic acid

Introduction

CAS No. :	113882-33-0	MDL No. :	MFCD00129754
Formula :	C8H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAPRFOJQNGFJSZ-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	22168584
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.13 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.182 mg/ml ; 0.001 mol/l
Class :	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 :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine