Chemoinformaics analysis of 2?,3?-diacetoxyoleana-5,12-dien-28-oic acid
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.489 | nHRing | 0 |
Solubility: LogP | 5.565 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 3 | BPOL | 47.0155 |
QED | 0.403 |
Synth | 5.049 |
Natural Product Likeliness | 3.332 |
NR-PPAR-gamma | 0.619 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.056 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -5.307 |
MDCK | 0.0000132 |
BBB | 0.625 |
PPB | 0.934813 |
VDSS | 0.615 |
FU | 0.0970459 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.339 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.765 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.359 |
CYP3a4-sub | 0.214 |
CL | 1.554 |
T12 | 0.039 |
hERG | 0.002 |
Ames | 0.018 |
ROA | 0.803 |
SkinSen | 0.065 |
Carcinogencity | 0.803 |
EI | 0.129 |
Respiratory | 0.977 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.66686 |