3-(6-Methoxyquinolin-1-ium-1-yl)propane-1-sulfonate

Introduction

CAS No. :	83907-40-8	MDL No. :	MFCD00037592
Formula :	C13H15NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVDGOJFPFMINBM-UHFFFAOYSA-N
M.W :	281.33	Pubchem ID :	123936
Synonyms :		Chemical Name :	3-(6-Methoxyquinolin-1-ium-1-yl)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.33
TPSA :	78.69 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.758 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.525 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0761 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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