Chemoinformaics analysis of BETA-APOPICROPODOPHYLLIN
Molecular Weight | 396.395 | nRot | 4 |
Heavy Atom Molecular Weight | 376.235 | nRig | 25 |
Exact Molecular Weight | 396.121 | nRing | 5 |
Solubility: LogS | -5.209 | nHRing | 2 |
Solubility: LogP | 3.521 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 55.6899 |
nHD | 0 | BPOL | 31.3481 |
QED | 0.562 |
Synth | 3.353 |
Natural Product Likeliness | 0.662 |
NR-PPAR-gamma | 0.18 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.079 |
HIA | 0.004 |
CACO-2 | -4.925 |
MDCK | 0.0000184 |
BBB | 0.008 |
PPB | 0.990661 |
VDSS | 0.728 |
FU | 0.0104334 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.675 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.831 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.369 |
CYP2d6-sub | 0.802 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.928 |
CL | 11.673 |
T12 | 0.291 |
hERG | 0.029 |
Ames | 0.018 |
ROA | 0.176 |
SkinSen | 0.41 |
Carcinogencity | 0.164 |
EI | 0.61 |
Respiratory | 0.791 |
NR-Aromatase | 0.283 |
Antiviral | Yes |
Prediction | 0.884195 |