Sodium Allylsulfonate

Introduction

CAS No. :	2495-39-8	MDL No. :	MFCD00051416
Formula :	C3H5NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DIKJULDDNQFCJG-UHFFFAOYSA-M
M.W :	144.12	Pubchem ID :	23690996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.75
TPSA :	65.58 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.38
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	51.1 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	30.2 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	133.0 mg/ml ; 0.923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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