Chemoinformaics analysis of 3,5,5-TRIMETHYL-2-CYCLOPENTEN-1-ONE


Molecular Weight 124.183 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 124.089 nRing 1
Solubility: LogS -0.944 nHRing 0
Solubility: LogP 1.134 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 22.1635
nHD 0 BPOL 12.9065
QED 0.482
Synth 3.024
Natural Product Likeliness 2.202
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.526
MDCK 0.0000326
BBB 0.621
PPB 0.612218
VDSS 1.086
FU 0.589003
CYP1A2-inh 0.259
CYP1A2-sub 0.67
CYP2c19-inh 0.289
CYP2c19-sub 0.901
CYP2c9-inh 0.048
CYP2c9-sub 0.667
CYP2d6-inh 0.054
CYP2d6-sub 0.541
CYP3a4-inh 0.01
CYP3a4-sub 0.363
CL 2.659
T12 0.652
hERG 0.015
Ames 0.02
ROA 0.163
SkinSen 0.819
Carcinogencity 0.744
EI 0.969
Respiratory 0.387
NR-Aromatase 0.011
Antiviral No
Prediction 0.951385