2-Acetylhydrazinecarbothioamide

Introduction

CAS No. :	2302-88-7	MDL No. :	MFCD00004932
Formula :	C3H7N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSIMQTOXNOFWBP-UHFFFAOYSA-N
M.W :	133.17	Pubchem ID :	2723592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.84
TPSA :	99.24 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	172.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.68
Solubility :	27.8 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	111.0 mg/ml ; 0.834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	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