Sodium 4-Amino-1-naphthalenesulfonate Tetrahydrate

Introduction

CAS No. :	130-13-2	MDL No. :	MFCD00044844
Formula :	C10H8NNaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWSRMCCRAJUMLX-UHFFFAOYSA-M
M.W :	245.23	Pubchem ID :	23665720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.36
TPSA :	91.6 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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.57
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	-1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	13.1 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	51.7 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.208 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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