Chemoinformaics analysis of
cleistanthin A
Molecular Weight | 540.521 | nRot | 7 |
Heavy Atom Molecular Weight | 512.297 | nRig | 32 |
Exact Molecular Weight | 540.163 | nRing | 6 |
Solubility: LogS | -4.868 | nHRing | 3 |
Solubility: LogP | 2.49 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 74.2522 |
nHD | 1 | BPOL | 44.5818 |
QED | 0.445 |
Synth | 4.145 |
Natural Product Likeliness | 1.334 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.933 |
Pgp-sub | 0.273 |
HIA | 0.004 |
CACO-2 | -5.131 |
MDCK | 0.0000557 |
BBB | 0.199 |
PPB | 0.828341 |
VDSS | 0.625 |
FU | 0.0264481 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.548 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.526 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.791 |
CYP3a4-sub | 0.444 |
CL | 10.495 |
T12 | 0.061 |
hERG | 0.222 |
Ames | 0.879 |
ROA | 0.037 |
SkinSen | 0.051 |
Carcinogencity | 0.906 |
EI | 0.02 |
Respiratory | 0.438 |
NR-Aromatase | 0.745 |
Antiviral | Yes |
Prediction | 0.844363 |