Chemoinformaics analysis of 24(28)-Dehydromakisterone A
Molecular Weight | 492.653 | nRot | 5 |
Heavy Atom Molecular Weight | 448.301 | nRig | 22 |
Exact Molecular Weight | 492.309 | nRing | 4 |
Solubility: LogS | -2.853 | nHRing | 0 |
Solubility: LogP | 1.713 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | 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 | 28 | 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 | 81.7129 |
nHD | 6 | BPOL | 45.0091 |
QED | 0.323 |
Synth | 5.505 |
Natural Product Likeliness | 3.189 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.033 |
HIA | 0.748 |
CACO-2 | -5.143 |
MDCK | 0.0000087 |
BBB | 0.935 |
PPB | 0.695703 |
VDSS | 0.81 |
FU | 0.203459 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.762 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.203 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.491 |
CL | 2.547 |
T12 | 0.142 |
hERG | 0.023 |
Ames | 0.105 |
ROA | 0.791 |
SkinSen | 0.021 |
Carcinogencity | 0.047 |
EI | 0.007 |
Respiratory | 0.844 |
NR-Aromatase | 0.516 |
Antiviral | Yes |
Prediction | 0.649896 |