Chemoinformaics analysis of Ovatodiolide
Molecular Weight | 328.408 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 23 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -3.343 | nHRing | 2 |
Solubility: LogP | 4.561 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 52.611 |
nHD | 0 | BPOL | 29.285 |
QED | 0.439 |
Synth | 5.53 |
Natural Product Likeliness | 2.523 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0 |
HIA | 0.048 |
CACO-2 | -4.712 |
MDCK | 0.0000209 |
BBB | 0.022 |
PPB | 0.946984 |
VDSS | 3.078 |
FU | 0.0377349 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.297 |
CYP2c19-inh | 0.642 |
CYP2c19-sub | 0.152 |
CYP2c9-inh | 0.775 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.616 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.197 |
CL | 5.107 |
T12 | 0.232 |
hERG | 0.003 |
Ames | 0.055 |
ROA | 0.911 |
SkinSen | 0.241 |
Carcinogencity | 0.779 |
EI | 0.011 |
Respiratory | 0.945 |
NR-Aromatase | 0.746 |
Antiviral | Yes |
Prediction | 0.65522 |