Sodium 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoate

Introduction

CAS No. :	170787-99-2	MDL No. :	MFCD02093864
Formula :	C20H22NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWDPIHPGORBMFR-UHFFFAOYSA-M
M.W :	363.38	Pubchem ID :	2725048
Synonyms :	RSR13 sodium	Chemical Name :	Sodium 2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.95
TPSA :	78.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.78
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0215 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00443 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000365 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

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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