Chemoinformaics analysis of DEOXYPODOPHYLLOTOXIN
Molecular Weight | 398.411 | nRot | 4 |
Heavy Atom Molecular Weight | 376.235 | nRig | 26 |
Exact Molecular Weight | 398.137 | nRing | 5 |
Solubility: LogS | -4.853 | nHRing | 2 |
Solubility: LogP | 2.965 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | 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 | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 57.0234 |
nHD | 0 | BPOL | 33.3546 |
QED | 0.733 |
Synth | 3.554 |
Natural Product Likeliness | 1.478 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.884 |
MDCK | 0.0000369 |
BBB | 0.043 |
PPB | 0.963423 |
VDSS | 1.673 |
FU | 0.0300645 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.891 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.247 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.924 |
CL | 12.93 |
T12 | 0.136 |
hERG | 0.07 |
Ames | 0.139 |
ROA | 0.082 |
SkinSen | 0.108 |
Carcinogencity | 0.522 |
EI | 0.065 |
Respiratory | 0.627 |
NR-Aromatase | 0.4 |
Antiviral | Yes |
Prediction | 0.726825 |