Chemoinformaics analysis of 4-Cyclopentene-1,3-dione


Molecular Weight 96.085 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 7
Exact Molecular Weight 96.0211 nRing 1
Solubility: LogS -0.464 nHRing 0
Solubility: LogP -0.127 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 12.6212
nHD 0 BPOL 5.74883
QED 0.4
Synth 3.008
Natural Product Likeliness 1.376
NR-PPAR-gamma 0.685
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.519
MDCK 0.0000347
BBB 0.997
PPB 0.576973
VDSS 0.422
FU 0.602639
CYP1A2-inh 0.041
CYP1A2-sub 0.121
CYP2c19-inh 0.037
CYP2c19-sub 0.309
CYP2c9-inh 0.03
CYP2c9-sub 0.313
CYP2d6-inh 0.002
CYP2d6-sub 0.238
CYP3a4-inh 0.006
CYP3a4-sub 0.281
CL 8.913
T12 0.892
hERG 0.025
Ames 0.623
ROA 0.807
SkinSen 0.942
Carcinogencity 0.834
EI 0.952
Respiratory 0.961
NR-Aromatase 0.026
Antiviral No
Prediction 0.924361