8-Hydroxyquinoline-5-sulfonic acid hydrate

Introduction

CAS No. :	283158-18-9	MDL No. :	MFCD00149482
Formula :	C9H9NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WUXYGIQVWKDVTJ-UHFFFAOYSA-N
M.W :	243.24	Pubchem ID :	2723649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.67
TPSA :	105.1 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	4.07 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.77 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.8 mg/ml ; 0.00329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P201-P280-P305+P351+P338-P308+P313-P337+P313	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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