Chemoinformaics analysis of (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-DIHYDROXY-3,8,12,17,21,25-HEXAMETHYL-6,23-DIOXAHEPTACYCLO[13.9.2.01,16.02,14.04,13.05,9.020,24]HEXACOSA-3,25-DIENE-7,22-DIONE
Molecular Weight | 496.644 | nRot | 0 |
Heavy Atom Molecular Weight | 456.324 | nRig | 34 |
Exact Molecular Weight | 496.283 | nRing | 7 |
Solubility: LogS | -3.043 | nHRing | 2 |
Solubility: LogP | 3.039 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 81.5837 |
nHD | 2 | BPOL | 45.3363 |
QED | 0.391 |
Synth | 6.566 |
Natural Product Likeliness | 2.638 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.702 |
HIA | 0.032 |
CACO-2 | -5.028 |
MDCK | 0.00007 |
BBB | 0.923 |
PPB | 0.857266 |
VDSS | 0.799 |
FU | 0.0592752 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.843 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.601 |
CYP3a4-sub | 0.661 |
CL | 16.441 |
T12 | 0.001 |
hERG | 0.007 |
Ames | 0.023 |
ROA | 0.835 |
SkinSen | 0.006 |
Carcinogencity | 0.018 |
EI | 0.007 |
Respiratory | 0.94 |
NR-Aromatase | 0.06 |
Antiviral | Yes |
Prediction | 0.789146 |