Chemoinformaics analysis of Heterophyllisine
Molecular Weight | 375.509 | nRot | 2 |
Heavy Atom Molecular Weight | 342.245 | nRig | 26 |
Exact Molecular Weight | 375.241 | nRing | 7 |
Solubility: LogS | -3.875 | nHRing | 3 |
Solubility: LogP | 2.489 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 22 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 63.0522 |
nHD | 1 | BPOL | 39.1558 |
QED | 0.75 |
Synth | 7.068 |
Natural Product Likeliness | 3.532 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.259 |
Pgp-sub | 0.234 |
HIA | 0.003 |
CACO-2 | -4.893 |
MDCK | 0.000046 |
BBB | 0.712 |
PPB | 0.235685 |
VDSS | 1.888 |
FU | 0.576925 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.321 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.719 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.33 |
CL | 8.083 |
T12 | 0.294 |
hERG | 0.28 |
Ames | 0.007 |
ROA | 0.498 |
SkinSen | 0.629 |
Carcinogencity | 0.093 |
EI | 0.02 |
Respiratory | 0.951 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.617416 |