Chemoinformaics analysis of Ecdysone
Molecular Weight | 464.643 | nRot | 5 |
Heavy Atom Molecular Weight | 420.291 | nRig | 21 |
Exact Molecular Weight | 464.314 | nRing | 4 |
Solubility: LogS | -3.262 | nHRing | 0 |
Solubility: LogP | 1.975 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 79.2409 |
nHD | 5 | BPOL | 45.0091 |
QED | 0.399 |
Synth | 5.279 |
Natural Product Likeliness | 3.255 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.986 |
HIA | 0.021 |
CACO-2 | -4.976 |
MDCK | 0.00000746 |
BBB | 0.257 |
PPB | 0.762111 |
VDSS | 0.774 |
FU | 0.125306 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.352 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.169 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.76 |
CL | 3.823 |
T12 | 0.448 |
hERG | 0.034 |
Ames | 0.053 |
ROA | 0.039 |
SkinSen | 0.169 |
Carcinogencity | 0.141 |
EI | 0.058 |
Respiratory | 0.931 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.822567 |