Properties Computed from Structure

PubChem CID5934766
PubChem SID85098567
IUPAC Name[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
MLSNone
MFC12H16N2O2S
MW252.33264
Formal Charge0
H Acceptor4
H Donor0
Heavy Atom Count17
Rotatable Bonds4
Rings2
Stereoatoms0
AlogP2.448
logD2.439
XLogP3-AA3.4
Polar surface area79.79
Aqueous solubilitya26.2µM
Aqueous stabilityahalf-life of 45 hours
Reactivity with Glutathioneanone
Mechanism of ActionIrreversible (covalent) inhibitor of RBBP9
ADMET BBBb−0.1400
ADMET BBB levelc2
ADMET absorption leveld0
ADMET solubilitye−3.302
ADMET solubility levelf3
VendorKey Organics
Vendor Catalog Number9w-0837
a

determined according to NIH guidelines

b

ADMET_BBB: Log of Brain/Blood partition coefficient (LogBB). See (13) for details on this method.

c

ADMET_BBB_Level: Ranking of the LogBB values into one of the following levels (see (13, 14) for details):

0: Very High 1: High 2: Medium 3: Low

4: Undefined (molecule is outside the confidence area of the regression model).

d

ADMET Passive Intestinal Absorption properties. A ranking of the molecule into one of the following levels (see (13, 14) for details):

0: Good 1: Moderate 2: Poor 3: Very Poor

e

ADMET_Solubility: Log of the water solubility at 25 degrees, LogSw, in mol/L. See (13, 14) for more information.

From: Probe Report for RBBP9 Inhibitors - Probe 2

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

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