Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate

Introduction

CAS No. :	24127-59-1	MDL No. :	MFCD11173929
Formula :	C5H7N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLFSTRVXOZDNGG-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	15673171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.0
TPSA :	93.17 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.02 mg/ml ; 0.0348 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.896 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	6.15 mg/ml ; 0.0355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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