2-(3-Methyl-4-nitrophenyl)acetic acid

Introduction

CAS No. :	143665-37-6	MDL No. :	MFCD11036394
Formula :	C9H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUYOXESWWGUDLP-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	10750354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.77
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.34 mg/ml ; 0.00685 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.226 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.2 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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