5-Fluorothiophene-2-carboxylic acid

Introduction

CAS No. :	4377-58-6	MDL No. :	MFCD07787557
Formula :	C5H3FO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQURBTZGKJENJS-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	11804901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.24
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.753 mg/ml ; 0.00515 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.184 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	7.38 mg/ml ; 0.0505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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