Chemoinformaics analysis of DIHYDROPARTHENOLIDE
Molecular Weight | 250.338 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 250.157 | nRing | 3 |
Solubility: LogS | -4.056 | nHRing | 2 |
Solubility: LogP | 4.019 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 42.1254 |
nHD | 0 | BPOL | 26.4106 |
QED | 0.377 |
Synth | 4.689 |
Natural Product Likeliness | 3.517 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.58 |
MDCK | 0.0000253 |
BBB | 0.481 |
PPB | 0.886612 |
VDSS | 1.94 |
FU | 0.138439 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.407 |
CYP3a4-sub | 0.293 |
CL | 18.298 |
T12 | 0.09 |
hERG | 0.032 |
Ames | 0.02 |
ROA | 0.531 |
SkinSen | 0.284 |
Carcinogencity | 0.461 |
EI | 0.029 |
Respiratory | 0.591 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.915352 |