Sodium 2-naphthalenesulfonate

Introduction

CAS No. :	532-02-5	MDL No. :	MFCD00064186
Formula :	C10H7NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWPOLRBWRRKLMW-UHFFFAOYSA-M
M.W :	230.22	Pubchem ID :	23661868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.96
TPSA :	65.58 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.35
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.86 mg/ml ; 0.0081 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	6.03 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0857 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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