Properties Computed from Structure

PubChem CIDCID 44607965
PubChem SIDSID-87457340
IUPAC Name(E)-2-(4-fluorophenylsulfonyl)-3-(1-(3-nitrophenylsulfonyl)-1H-pyrrol-2-yl)acrylonitrile
MLSMLS002699139
MFC19H12FN3O6S2
MW461.44
Formal Charge0
H Acceptor6
H Donor0
Atom Count43
Rotatable Bonds6
Rings3
Stereoatoms1
AlogP3.825
logD3.825
Polar surface area155.21
Aqueous solubilitya28.4 µM
Aqueous stabilityahalf-life >48 hours
Reactivity with GlutathioneaNone
Mechanism of ActionIrreversible (covalent) inhibitor of PME-1
ADMET BBBbUndefined
ADMET BBB levelcUndefined
ADMET absorption leveld2 (Low)
ADMET solubilitye−5.031
ADMET solubility leveleLow
VendorNone
Vendor Catalog NumberNone
a

Determined according to NIH guidelines.

b

ADMET_BBB: Log of Brain/Blood partition coefficient (LogBB) [14].

c

ADMET_BBB_Level: Ranking of the LogBB values into one of the following levels: 0: Very High, 1: High, 2: Medium, 3: Low, 4: Undefined (molecule is outside the confidence area of the regression model) [14, 15].

d

ADMET Passive Intestinal Absorption properties. Ranking of the molecule into one of the following levels: 0: Good, 1: Moderate, 2: Poor, 3: Very Poor [14, 15].

e

ADMET_Solubility: Log of the water solubility at 25 degrees, LogSw, in mol/L [14, 15].

From: Probe Report for PME-1 Inhibitors

Cover of Probe Reports from the NIH Molecular Libraries Program
Probe Reports from the NIH Molecular Libraries Program [Internet].

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