Methyl 4-bromo-3-fluorothiophene-2-carboxylate

Introduction

CAS No. :	395664-56-9	MDL No. :	MFCD10566744
Formula :	C6H4BrFO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOIOEHSFRAGWFF-UHFFFAOYSA-N
M.W :	239.06	Pubchem ID :	15533894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	43.26
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.168 mg/ml ; 0.000705 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.101 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.314 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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