Ethyl thiazole-4-carboxylate

Introduction

CAS No. :	14527-43-6	MDL No. :	MFCD03788566
Formula :	C6H7NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDOKFEJMEJKVGX-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	5003096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.2
TPSA :	67.43 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.81 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.459 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.72 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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