Ethyl 2-amino-2-thioxoacetate

Introduction

CAS No. :	16982-21-1	MDL No. :	MFCD00074903
Formula :	C4H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMBMCMOZIGSBOA-UHFFFAOYSA-N
M.W :	133.17	Pubchem ID :	2733398
Synonyms :		Chemical Name :	Ethyl 2-amino-2-thioxoacetate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.13
TPSA :	84.41 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	25.8 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.49 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	101.0 mg/ml ; 0.759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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