Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate

Introduction

CAS No. :	20737-48-8	MDL No. :	MFCD08275722
Formula :	C7H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYSFQGYOGXKLQW-UHFFFAOYSA-N
M.W :	187.22	Pubchem ID :	135741986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.19
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.421 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0223 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.82 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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