Chemoinformaics analysis of 20-Hydroxyecdysone
Molecular Weight | 480.642 | nRot | 5 |
Heavy Atom Molecular Weight | 436.29 | nRig | 21 |
Exact Molecular Weight | 480.309 | nRing | 4 |
Solubility: LogS | -3.169 | nHRing | 0 |
Solubility: LogP | 1.366 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.0429 |
nHD | 6 | BPOL | 45.0091 |
QED | 0.331 |
Synth | 5.338 |
Natural Product Likeliness | 3.209 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.971 |
HIA | 0.102 |
CACO-2 | -4.971 |
MDCK | 0.00000702 |
BBB | 0.367 |
PPB | 0.533961 |
VDSS | 0.769 |
FU | 0.292629 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.669 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.335 |
CL | 2.806 |
T12 | 0.561 |
hERG | 0.061 |
Ames | 0.132 |
ROA | 0.603 |
SkinSen | 0.484 |
Carcinogencity | 0.13 |
EI | 0.084 |
Respiratory | 0.963 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.700043 |