Methyl 3-fluorothiophene-2-carboxylate

Introduction

CAS No. :	100421-52-1	MDL No. :	MFCD16606491
Formula :	C6H5FO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKIUEFZYSXIGPY-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	10583081
Synonyms :		Chemical Name :	Methyl 3-fluorothiophene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.56
TPSA :	54.54 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.877 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.352 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.57 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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