Chemoinformaics analysis of Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-
Molecular Weight | 454.695 | nRot | 0 |
Heavy Atom Molecular Weight | 408.327 | nRig | 30 |
Exact Molecular Weight | 454.345 | nRing | 6 |
Solubility: LogS | -5.95 | nHRing | 1 |
Solubility: LogP | 6.361 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.1785 |
nHD | 1 | BPOL | 48.7515 |
QED | 0.328 |
Synth | 6.127 |
Natural Product Likeliness | 3.416 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.835 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.021 |
MDCK | 0.0000193 |
BBB | 0.321 |
PPB | 0.960242 |
VDSS | 1.12 |
FU | 0.0356455 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.264 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.428 |
CYP3a4-inh | 0.62 |
CYP3a4-sub | 0.616 |
CL | 6.534 |
T12 | 0.049 |
hERG | 0.107 |
Ames | 0.008 |
ROA | 0.912 |
SkinSen | 0.3 |
Carcinogencity | 0.1 |
EI | 0.103 |
Respiratory | 0.98 |
NR-Aromatase | 0.648 |
Antiviral | No |
Prediction | 0.551099 |