Methyl 4-bromo-3-hydroxythiophene-2-carboxylate

Introduction

CAS No. :	95201-93-7	MDL No. :	MFCD00052081
Formula :	C6H5BrO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFTXASQYKJFRKI-UHFFFAOYSA-N
M.W :	237.07	Pubchem ID :	2777611
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 :	1.0
Molar Refractivity :	45.32
TPSA :	74.77 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.149 mg/ml ; 0.000627 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0297 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.23 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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