2-(2-Nitrophenyl)acetic acid

Introduction

CAS No. :	3740-52-1	MDL No. :	MFCD00007190
Formula :	C8H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMUZDBZPDLHUMW-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	77337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.81
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.41 mg/ml ; 0.00779 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.205 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.04 mg/ml ; 0.0278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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