3-(3-Nitrophenoxy)propionic acid

Introduction

CAS No. :	91004-46-5	MDL No. :	MFCD09049926
Formula :	C9H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNYOLXUXRGLEAH-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	5315055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.14
TPSA :	92.35 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.46 mg/ml ; 0.0069 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.129 mg/ml ; 0.000612 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	4.13 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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