Chemoinformaics analysis of Cyclomulberrin
Molecular Weight | 420.461 | nRot | 3 |
Heavy Atom Molecular Weight | 396.269 | nRig | 24 |
Exact Molecular Weight | 420.157 | nRing | 4 |
Solubility: LogS | -3.282 | nHRing | 2 |
Solubility: LogP | 5.731 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 62.565 |
nHD | 3 | BPOL | 28.417 |
QED | 0.485 |
Synth | 3.829 |
Natural Product Likeliness | 2.451 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.228 |
Pgp-sub | 0.957 |
HIA | 0.04 |
CACO-2 | -4.909 |
MDCK | 0.0000109 |
BBB | 0.004 |
PPB | 0.866912 |
VDSS | 0.855 |
FU | 0.113155 |
CYP1A2-inh | 0.498 |
CYP1A2-sub | 0.309 |
CYP2c19-inh | 0.935 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.889 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.732 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.127 |
CL | 3.277 |
T12 | 0.244 |
hERG | 0.007 |
Ames | 0.814 |
ROA | 0.553 |
SkinSen | 0.443 |
Carcinogencity | 0.053 |
EI | 0.673 |
Respiratory | 0.687 |
NR-Aromatase | 0.975 |
Antiviral | Yes |
Prediction | 0.743913 |