Ethyl 3-amino-3-thioxopropanoate

Introduction

CAS No. :	13621-50-6	MDL No. :	MFCD06245286
Formula :	C5H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBHOWDPRDYMIMO-UHFFFAOYSA-N
M.W :	147.20	Pubchem ID :	2771567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.93
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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	39.6 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.12 mg/ml ; 0.0348 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	42.6 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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