Chemoinformaics analysis of 2-Cyclopenten-1-one, 3-methyl-2-(2,4-pentadienyl)-, (Z)-
Molecular Weight | 162.232 | nRot | 3 |
Heavy Atom Molecular Weight | 148.12 | nRig | 20 |
Exact Molecular Weight | 162.104 | nRing | 1 |
Solubility: LogS | -2.272 | nHRing | 0 |
Solubility: LogP | 1.584 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 28.5071 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.857 |
Synth | 4.398 |
Natural Product Likeliness | 2.323 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.815 |
HIA | 0.01 |
CACO-2 | -4.756 |
MDCK | 0.0000118 |
BBB | 0.997 |
PPB | 0.564889 |
VDSS | 2.148 |
FU | 0.416705 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.092 |
CYP2d6-sub | 0.851 |
CYP3a4-inh | 0.229 |
CYP3a4-sub | 0.943 |
CL | 10.667 |
T12 | 0.521 |
hERG | 0.03 |
Ames | 0.05 |
ROA | 0.299 |
SkinSen | 0.018 |
Carcinogencity | 0.11 |
EI | 0.015 |
Respiratory | 0.945 |
NR-Aromatase | 0.712 |
Antiviral | No |
Prediction | 0.782523 |