2-(2-Carbamoylphenoxy)acetic acid

Introduction

CAS No. :	25395-22-6	MDL No. :	MFCD00025472
Formula :	C9H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLISWLLILOTWGG-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	93086
Synonyms :		Chemical Name :	2-(2-Carbamoylphenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.61
TPSA :	89.62 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	8.01 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.46 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	6.03 mg/ml ; 0.0309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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