104-03-0|4-Nitrophenylacetic acid

Introduction

CAS No. :	104-03-0	MDL No. :	MFCD00007383
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	C6H4(NO2)CH2CO2H	InChI Key :	YBADLXQNJCMBKR-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	4661
Synonyms :		Chemical Name :	4-Nitrophenylacetic acid

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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.89 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.33 mg/ml ; 0.00182 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 :	1.54

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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