Chemoinformaics analysis of Macrocarposide
Molecular Weight | 450.396 | nRot | 3 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 450.116 | nRing | 4 |
Solubility: LogS | -2.739 | nHRing | 2 |
Solubility: LogP | -0.186 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 58.5614 |
nHD | 8 | BPOL | 26.4106 |
QED | 0.297 |
Synth | 4.343 |
Natural Product Likeliness | 2.39 |
NR-PPAR-gamma | 0.645 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.494 |
HIA | 0.967 |
CACO-2 | -6.462 |
MDCK | 0.00000407 |
BBB | 0.058 |
PPB | 0.96258 |
VDSS | 0.635 |
FU | 0.0464933 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.626 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.093 |
CL | 6.341 |
T12 | 0.627 |
hERG | 0.089 |
Ames | 0.684 |
ROA | 0.236 |
SkinSen | 0.891 |
Carcinogencity | 0.053 |
EI | 0.161 |
Respiratory | 0.023 |
NR-Aromatase | 0.084 |
Antiviral | Yes |
Prediction | 0.854844 |