64987-08-2|Ethyl 2-(2-aminothiazol-4-yl)-2-oxoacetate

Introduction

CAS No. :	64987-08-2	MDL No. :	MFCD00010414
Formula :	C7H8N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNVRKLCQBZTGNA-UHFFFAOYSA-N
M.W :	200.22	Pubchem ID :	4356513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.29
TPSA :	111.25 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) :	1.37
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	6.08 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (Ali) :	-2.57
Solubility :	0.536 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.32 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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