1-(2-Aminothiazol-4-yl)ethanone

Introduction

CAS No. :	101258-16-6	MDL No. :	MFCD06090850
Formula :	C5H6N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLYLXMPLFPQUDL-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	3111964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.71
TPSA :	84.22 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	4.96 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.55 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.07 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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