Methyl 2-(2-aminothiazol-4-yl)acetate

Introduction

CAS No. :	64987-16-2	MDL No. :	MFCD00129969
Formula :	C6H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTQKFBGFHDNUFY-UHFFFAOYSA-N
M.W :	172.21	Pubchem ID :	738059
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.38
TPSA :	93.45 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.3 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.89 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	6.67 mg/ml ; 0.0387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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