Chemoinformaics analysis of Podolide
Molecular Weight | 330.38 | nRot | 1 |
Heavy Atom Molecular Weight | 308.204 | nRig | 23 |
Exact Molecular Weight | 330.147 | nRing | 5 |
Solubility: LogS | -4.465 | nHRing | 3 |
Solubility: LogP | 3.029 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 50.4094 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.419 |
Synth | 5.837 |
Natural Product Likeliness | 3.688 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.534 |
Pgp-sub | 0.006 |
HIA | 0.008 |
CACO-2 | -5.378 |
MDCK | 0.0000197 |
BBB | 0.869 |
PPB | 0.477988 |
VDSS | 1.511 |
FU | 0.391635 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.814 |
CYP3a4-sub | 0.754 |
CL | 10.814 |
T12 | 0.305 |
hERG | 0.784 |
Ames | 0.05 |
ROA | 0.918 |
SkinSen | 0.532 |
Carcinogencity | 0.672 |
EI | 0.021 |
Respiratory | 0.983 |
NR-Aromatase | 0.815 |
Antiviral | Yes |
Prediction | 0.592274 |