Chemoinformaics analysis of Zoapatanolide B
Molecular Weight | 362.422 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 18 |
Exact Molecular Weight | 362.173 | nRing | 2 |
Solubility: LogS | -2.49 | nHRing | 1 |
Solubility: LogP | 0.667 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 55.5486 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.443 |
Synth | 5.092 |
Natural Product Likeliness | 3.281 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.948 |
CACO-2 | -5.002 |
MDCK | 0.0000163 |
BBB | 0.778 |
PPB | 0.900079 |
VDSS | 0.924 |
FU | 0.0654706 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.341 |
CYP2c19-inh | 0.237 |
CYP2c19-sub | 0.646 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.255 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.421 |
CYP3a4-sub | 0.294 |
CL | 4.925 |
T12 | 0.815 |
hERG | 0.007 |
Ames | 0.016 |
ROA | 0.753 |
SkinSen | 0.16 |
Carcinogencity | 0.097 |
EI | 0.03 |
Respiratory | 0.497 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.612566 |