3-(2-Methylquinolin-1-ium-1-yl)propane-1-sulfonate

Introduction

CAS No. :	51583-69-8	MDL No. :	MFCD00182042
Formula :	C13H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOQBXKBUTMRNQS-UHFFFAOYSA-N
M.W :	265.33	Pubchem ID :	103914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.8
TPSA :	69.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.88
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.393 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.277 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0391 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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