3-(Pyridin-1-ium-1-yl)propane-1-sulfonate

Introduction

CAS No. :	15471-17-7	MDL No. :	MFCD00064468
Formula :	C8H11NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REEBJQTUIJTGAL-UHFFFAOYSA-N
M.W :	201.24	Pubchem ID :	84929
Synonyms :	NDSB-201;3-(1-Pyridinio)-1-propanesulfonate	Chemical Name :	3-(Pyridin-1-ium-1-yl)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.33
TPSA :	69.46 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.92
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	10.9 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	13.4 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.39 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine