Ethyl (Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate

Introduction

CAS No. :	64485-88-7	MDL No. :	MFCD00071532
Formula :	C8H11N3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	229.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.77
TPSA :	115.04 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.45 mg/ml ; 0.00633 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0515 mg/ml ; 0.000225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.19 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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