Chemoinformaics analysis of Oxo-3-Tirucalla-7,24-Diene
Molecular Weight | 424.713 | nRot | 4 |
Heavy Atom Molecular Weight | 376.329 | nRig | 22 |
Exact Molecular Weight | 424.371 | nRing | 4 |
Solubility: LogS | -6.848 | nHRing | 0 |
Solubility: LogP | 7.968 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.413 |
Synth | 4.552 |
Natural Product Likeliness | 3.57 |
NR-PPAR-gamma | 0.142 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.048 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.891 |
MDCK | 0.00000698 |
BBB | 0.723 |
PPB | 1.00214 |
VDSS | 2.962 |
FU | 0.0174872 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.522 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.727 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.575 |
CYP3a4-inh | 0.405 |
CYP3a4-sub | 0.637 |
CL | 18.569 |
T12 | 0.017 |
hERG | 0.007 |
Ames | 0.009 |
ROA | 0.152 |
SkinSen | 0.017 |
Carcinogencity | 0.12 |
EI | 0.046 |
Respiratory | 0.975 |
NR-Aromatase | 0.444 |
Antiviral | No |
Prediction | 0.565156 |