Chemoinformaics analysis of Oleanane
Molecular Weight | 412.746 | nRot | 0 |
Heavy Atom Molecular Weight | 360.33 | nRig | 26 |
Exact Molecular Weight | 412.407 | nRing | 5 |
Solubility: LogS | -7.395 | nHRing | 0 |
Solubility: LogP | 9.162 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 84.7732 |
nHD | 0 | BPOL | 52.1668 |
QED | 0.372 |
Synth | 4.489 |
Natural Product Likeliness | 2.753 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.151 |
CACO-2 | -5.19 |
MDCK | 0.00000498 |
BBB | 0.282 |
PPB | 0.986116 |
VDSS | 2.665 |
FU | 0.0203687 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.979 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.737 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.41 |
CL | 11.899 |
T12 | 0.008 |
hERG | 0.06 |
Ames | 0.035 |
ROA | 0.041 |
SkinSen | 0.928 |
Carcinogencity | 0.008 |
EI | 0.561 |
Respiratory | 0.592 |
NR-Aromatase | 0.262 |
Antiviral | No |
Prediction | 0.62253 |