Chemoinformaics analysis of Ponfolin
Molecular Weight | 380.484 | nRot | 5 |
Heavy Atom Molecular Weight | 352.26 | nRig | 19 |
Exact Molecular Weight | 380.199 | nRing | 3 |
Solubility: LogS | -3.773 | nHRing | 2 |
Solubility: LogP | 6.4 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 61.9582 |
nHD | 0 | BPOL | 34.1658 |
QED | 0.487 |
Synth | 3.633 |
Natural Product Likeliness | 2.46 |
NR-PPAR-gamma | 0.864 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.186 |
CACO-2 | -4.719 |
MDCK | 0.0000177 |
BBB | 0.007 |
PPB | 0.922617 |
VDSS | 1.351 |
FU | 0.0666944 |
CYP1A2-inh | 0.863 |
CYP1A2-sub | 0.66 |
CYP2c19-inh | 0.785 |
CYP2c19-sub | 0.533 |
CYP2c9-inh | 0.866 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.906 |
CYP2d6-sub | 0.503 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.673 |
CL | 2.249 |
T12 | 0.089 |
hERG | 0.039 |
Ames | 0.01 |
ROA | 0.95 |
SkinSen | 0.156 |
Carcinogencity | 0.932 |
EI | 0.071 |
Respiratory | 0.908 |
NR-Aromatase | 0.955 |
Antiviral | Yes |
Prediction | 0.7554 |