Ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)thiazole-5-carboxylate

Introduction

CAS No. :	38067-29-7	MDL No. :	MFCD16171042
Formula :	C10H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOTIWZHONHECSJ-UHFFFAOYSA-N
M.W :	258.29	Pubchem ID :	15348818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.28
TPSA :	119.75 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.31 mg/ml ; 0.00896 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0882 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.27 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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

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