Naphthalene-1,3,5-trisulfonic acid

Introduction

CAS No. :	6654-64-4	MDL No. :	MFCD03265508
Formula :	C10H8O9S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INMHJULHWVWVFN-UHFFFAOYSA-N
M.W :	368.36	Pubchem ID :	81165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.52
TPSA :	188.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.96
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	4.67 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.9
Solubility :	0.461 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	3.12 mg/ml ; 0.00847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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