Chemoinformaics analysis of [(1S)-3-[(Z)-BUT-2-ENYL]-2-METHYL-4-OXOCYCLOPENT-2-EN-1-YL] (1R,3R)-3-[(E)-3-METHOXY-2-METHYL-3-OXOPROP-1-ENYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE
Molecular Weight | 360.45 | nRot | 6 |
Heavy Atom Molecular Weight | 332.226 | nRig | 14 |
Exact Molecular Weight | 360.194 | nRing | 2 |
Solubility: LogS | -4.217 | nHRing | 0 |
Solubility: LogP | 3.646 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 57.7502 |
nHD | 0 | BPOL | 34.1658 |
QED | 0.687 |
Synth | 4.11 |
Natural Product Likeliness | 2.66 |
NR-PPAR-gamma | 0.93 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.722 |
MDCK | 0.0000157 |
BBB | 0.035 |
PPB | 0.928368 |
VDSS | 0.351 |
FU | 0.0359041 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.438 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.712 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.689 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.045 |
CL | 0.662 |
T12 | 0.721 |
hERG | 0.002 |
Ames | 0.008 |
ROA | 0.066 |
SkinSen | 0.046 |
Carcinogencity | 0.067 |
EI | 0.093 |
Respiratory | 0.723 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.645159 |