530-66-5 quinoliniumhydrogensulphate

Introduction

CAS No. :	530-66-5	MDL No. :	MFCD00054376
Formula :	C9H9NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	227.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.01
TPSA :	99.95 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.6 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.08 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0496 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P332+P313-P362-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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