Chemoinformaics analysis of Heptaphylline
Molecular Weight | 279.339 | nRot | 3 |
Heavy Atom Molecular Weight | 262.203 | nRig | 17 |
Exact Molecular Weight | 279.126 | nRing | 3 |
Solubility: LogS | -3.726 | nHRing | 1 |
Solubility: LogP | 5.252 | 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 | 2.693 |
Natural Product Likeliness | 1.546 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.061 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.992 |
MDCK | 0.0000134 |
BBB | 0.283 |
PPB | 0.951093 |
VDSS | 1.36 |
FU | 0.0291312 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.225 |
CYP2c19-inh | 0.864 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.733 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.443 |
CYP3a4-sub | 0.124 |
CL | 4.942 |
T12 | 0.221 |
hERG | 0.015 |
Ames | 0.123 |
ROA | 0.099 |
SkinSen | 0.903 |
Carcinogencity | 0.401 |
EI | 0.882 |
Respiratory | 0.976 |
NR-Aromatase | 0.657 |
Antiviral | Yes |
Prediction | 0.631972 |