Ethyl 2-(thiazol-2-yl)acetate

Introduction

CAS No. :	141704-11-2	MDL No. :	MFCD12114489
Formula :	C7H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTMKLBXQEYBHJE-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	21835228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.79
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.48 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.21 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.14 mg/ml ; 0.00668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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