S-Phenyl 4-methylbenzenesulfonothioate

Introduction

CAS No. :	3541-14-8	MDL No. :	MFCD00032259
Formula :	C13H12O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PAIRPKMSBFJAQB-UHFFFAOYSA-N
M.W :	264.36	Pubchem ID :	241848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.94
TPSA :	67.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0252 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00622 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00121 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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