Sodium 3-(naphthalen-1-ylamino)propane-1-sulfonate

Introduction

CAS No. :	104484-71-1	MDL No. :	MFCD00059520
Formula :	C13H14NNaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSOPFPPLFWZKJN-UHFFFAOYSA-M
M.W :	287.31	Pubchem ID :	23672139
Synonyms :	N-(1-Naphthyl)-3-aminopropanesulfonic acid sodium	Chemical Name :	Sodium 3-(naphthalen-1-ylamino)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.55
TPSA :	77.61 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.64
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.204 mg/ml ; 0.00071 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0724 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00585 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

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

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