Methyl 5-bromo-3-fluorothiophene-2-carboxylate

Introduction

CAS No. :	1820885-11-7	MDL No. :	MFCD22572407
Formula :	C6H4BrFO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POFCRCFNPJCOES-UHFFFAOYSA-N
M.W :	239.06	Pubchem ID :	15533892
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.104 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0459 mg/ml ; 0.000192 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 :	2.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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