6-Amino-4-hydroxy-2-naphthalenesulfonic acid

Introduction

CAS No. :	90-51-7	MDL No. :	MFCD00003973
Formula :	C10H9NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBZVNWNSRNTWPS-UHFFFAOYSA-N
M.W :	239.25	Pubchem ID :	7022
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	60.23
TPSA :	109.0 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	15.9 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	27.0 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.764 mg/ml ; 0.00319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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