58909-39-0 2-Methyl-3-thioxo-1,2,4-triazinane-5,6-dione

Introduction

CAS No. :	58909-39-0	MDL No. :	MFCD00185756
Formula :	C4H5N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMWWHOXOVPIGFD-UHFFFAOYSA-N
M.W :	159.17	Pubchem ID :	3034640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.77
TPSA :	102.74 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	15.0 mg/ml ; 0.0944 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	7.9 mg/ml ; 0.0497 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	28.0 mg/ml ; 0.176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	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