Chemoinformaics analysis of METHYL (E)-3-[(1R,2R,7S,8S,12S)-7-(FURAN-3-YL)-1,8,15,15-TETRAMETHYL-5,17,18-TRIOXO-3,6,14-TRIOXAPENTACYCLO[9.7.0.02,4.02,8.012,16]OCTADECAN-12-YL]PROP-2-ENOATE
Molecular Weight | 498.528 | nRot | 3 |
Heavy Atom Molecular Weight | 468.288 | nRig | 8 |
Exact Molecular Weight | 498.189 | nRing | 6 |
Solubility: LogS | -1.143 | nHRing | 4 |
Solubility: LogP | 0.488 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 72.3118 |
nHD | 0 | BPOL | 42.2482 |
QED | 0.631 |
Synth | 2.431 |
Natural Product Likeliness | 0.521 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.062 |
HIA | 0.01 |
CACO-2 | -4.676 |
MDCK | 0.0000212 |
BBB | 0.049 |
PPB | 0.790795 |
VDSS | 0.778 |
FU | 0.301823 |
CYP1A2-inh | 0.883 |
CYP1A2-sub | 0.796 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.504 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.23 |
CL | 2.394 |
T12 | 0.624 |
hERG | 0.06 |
Ames | 0.026 |
ROA | 0.221 |
SkinSen | 0.442 |
Carcinogencity | 0.084 |
EI | 0.981 |
Respiratory | 0.737 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.843838 |