Sodium 4-vinylbenzenesulfonate hydrate

Introduction

CAS No. :	304675-74-9	MDL No. :	MFCD03092905
Formula :	C8H9NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AATHLPHPRXGBAI-UHFFFAOYSA-M
M.W :	224.21	Pubchem ID :	23681144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.59
TPSA :	74.81 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.11
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	-1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.11 mg/ml ; 0.00941 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.67 mg/ml ; 0.00743 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.43 mg/ml ; 0.0064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	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