Sodium (S)-2-(6-methoxynaphthalen-2-yl)propanoate

Introduction

CAS No. :	26159-34-2	MDL No. :	MFCD00058507
Formula :	C14H13NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDBRNDSHEYLDJV-FVGYRXGTSA-M
M.W :	252.24	Pubchem ID :	23681059
Synonyms :	RS-3650	Chemical Name :	Sodium (S)-2-(6-methoxynaphthalen-2-yl)propanoate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.85
TPSA :	49.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.45
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0479 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0223 mg/ml ; 0.0000884 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0243 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P301+P312+P330-P308+P313	UN#:	2811
Hazard Statements:	H302-H360	Packing Group:	Ⅲ
GHS Pictogram:

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