Ethyl 2-fluorothiazole-4-carboxylate

Introduction

CAS No. :	153027-86-2	MDL No. :	MFCD18416559
Formula :	C6H6FNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHEBHTRZQXAHFV-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	20086723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.16
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.905 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.183 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.56 mg/ml ; 0.00889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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