Sodium 4-Amino-5-hydroxy-2,7-naphthalenedisulfonate

Introduction

CAS No. :	5460-09-3	MDL No. :	MFCD00036444
Formula :	C10H8NNaO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	341.29	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.24
TPSA :	174.58 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.05
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-1.52
Consensus Log Po/w :	-1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.75 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.135 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	5.17 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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

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