Chemoinformaics analysis of Heptaphyline
Molecular Weight | 279.339 | nRot | 3 |
Heavy Atom Molecular Weight | 262.203 | nRig | 17 |
Exact Molecular Weight | 279.126 | nRing | 3 |
Solubility: LogS | -3.83 | nHRing | 1 |
Solubility: LogP | 5.057 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 44.0995 |
nHD | 2 | BPOL | 18.4925 |
QED | 0.553 |
Synth | 2.705 |
Natural Product Likeliness | 1.389 |
NR-PPAR-gamma | 0.67 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.238 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.912 |
MDCK | 0.0000109 |
BBB | 0.188 |
PPB | 0.976546 |
VDSS | 1.021 |
FU | 0.0194738 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.875 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.638 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.777 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.466 |
CYP3a4-sub | 0.113 |
CL | 6.105 |
T12 | 0.277 |
hERG | 0.091 |
Ames | 0.674 |
ROA | 0.069 |
SkinSen | 0.926 |
Carcinogencity | 0.685 |
EI | 0.962 |
Respiratory | 0.956 |
NR-Aromatase | 0.437 |
Antiviral | Yes |
Prediction | 0.661957 |