Chemoinformaics analysis of PONTICAEPOXIDE
Molecular Weight | 182.222 | nRot | 2 |
Heavy Atom Molecular Weight | 172.142 | nRig | 8 |
Exact Molecular Weight | 182.073 | nRing | 1 |
Solubility: LogS | -4.055 | nHRing | 1 |
Solubility: LogP | 3.777 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.1799 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.358 |
Synth | 5.078 |
Natural Product Likeliness | 3.346 |
NR-PPAR-gamma | 0.495 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.031 |
CACO-2 | -4.055 |
MDCK | 0.0000677 |
BBB | 0.002 |
PPB | 1.0219 |
VDSS | 1.453 |
FU | 0.0256643 |
CYP1A2-inh | 0.837 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.859 |
CYP2c9-sub | 0.477 |
CYP2d6-inh | 0.848 |
CYP2d6-sub | 0.53 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.46 |
CL | 2.587 |
T12 | 0.145 |
hERG | 0.002 |
Ames | 0.438 |
ROA | 0.785 |
SkinSen | 0.936 |
Carcinogencity | 0.729 |
EI | 0.971 |
Respiratory | 0.865 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.570371 |