Chemoinformaics analysis of 28-deoxonimbolide
Molecular Weight | 452.547 | nRot | 3 |
Heavy Atom Molecular Weight | 420.291 | nRig | 29 |
Exact Molecular Weight | 452.22 | nRing | 6 |
Solubility: LogS | -5.072 | nHRing | 3 |
Solubility: LogP | 2.788 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 71.2394 |
nHD | 0 | BPOL | 40.7826 |
QED | 0.505 |
Synth | 5.333 |
Natural Product Likeliness | 3.227 |
NR-PPAR-gamma | 0.866 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.959 |
HIA | 0.019 |
CACO-2 | -5.066 |
MDCK | 0.0000354 |
BBB | 0.934 |
PPB | 0.937415 |
VDSS | 2.985 |
FU | 0.0556213 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.388 |
CYP2c19-inh | 0.404 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.79 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.926 |
CYP3a4-sub | 0.744 |
CL | 11.294 |
T12 | 0.608 |
hERG | 0.756 |
Ames | 0.018 |
ROA | 0.953 |
SkinSen | 0.289 |
Carcinogencity | 0.469 |
EI | 0.02 |
Respiratory | 0.968 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.853533 |