(Z)-tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-ethoxy-2-oxoethylidene)amino)oxy)-2-methylpropanoate

Introduction

CAS No. :	86299-46-9	MDL No. :	MFCD00062759
Formula :	C15H23N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	357.43	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.78
TPSA :	141.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0936 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (Ali) :	-5.76
Solubility :	0.000625 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.421 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

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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