Ethyl 2-((2-aminothiazol-5-yl)thio)acetate

Introduction

CAS No. :	859522-19-3	MDL No. :	MFCD09702004
Formula :	C7H10N2O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRIYTBYTQBRMNL-UHFFFAOYSA-N
M.W :	218.30	Pubchem ID :	21455623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.95
TPSA :	118.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.24 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0308 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.51 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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