2-Ethoxy-5-(ethoxymethyl)thiazole

Introduction

CAS No. :	1640995-61-4	MDL No. :	MFCD28369434
Formula :	C8H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQXUUVURYZKINU-UHFFFAOYSA-N
M.W :	187.26	Pubchem ID :	86306038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.08
TPSA :	59.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.72 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.533 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.322 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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

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