Chemoinformaics analysis of 6-Methylenebicyclo[3.2.0]hept-3-en-2-one
Molecular Weight | 120.151 | nRot | 0 |
Heavy Atom Molecular Weight | 112.087 | nRig | 9 |
Exact Molecular Weight | 120.058 | nRing | 2 |
Solubility: LogS | -1.918 | nHRing | 0 |
Solubility: LogP | 1.398 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 17 | 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 | 1 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.4963 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.473 |
Synth | 4.122 |
Natural Product Likeliness | 1.613 |
NR-PPAR-gamma | 0.895 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.004 |
HIA | 0.011 |
CACO-2 | -4.474 |
MDCK | 0.0000303 |
BBB | 0.991 |
PPB | 0.678465 |
VDSS | 0.787 |
FU | 0.242603 |
CYP1A2-inh | 0.367 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.145 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.504 |
CL | 8.771 |
T12 | 0.695 |
hERG | 0.007 |
Ames | 0.379 |
ROA | 0.457 |
SkinSen | 0.785 |
Carcinogencity | 0.833 |
EI | 0.93 |
Respiratory | 0.955 |
NR-Aromatase | 0.626 |
Antiviral | No |
Prediction | 0.931191 |