S-2-Hydroxyethyl 2,2-dimethylpropanethioate

Introduction

CAS No. :	153121-88-1	MDL No. :	MFCD18907033
Formula :	C7H14O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIFQCFNVZCHRCI-UHFFFAOYSA-N
M.W :	162.25	Pubchem ID :	9989559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.46
TPSA :	62.6 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	5.82 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.837 mg/ml ; 0.00516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.86 mg/ml ; 0.0423 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H315-H318-H335	Packing Group:	Ⅲ
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