Chemoinformaics analysis of Tylophorinidine
Molecular Weight | 365.429 | nRot | 2 |
Heavy Atom Molecular Weight | 342.245 | nRig | 25 |
Exact Molecular Weight | 365.163 | nRing | 5 |
Solubility: LogS | -3.812 | nHRing | 2 |
Solubility: LogP | 3.369 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 56.3842 |
nHD | 2 | BPOL | 28.2558 |
QED | 0.678 |
Synth | 3.367 |
Natural Product Likeliness | 1.198 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.174 |
Pgp-sub | 0.82 |
HIA | 0.042 |
CACO-2 | -5.085 |
MDCK | 0.0000171 |
BBB | 0.922 |
PPB | 0.857669 |
VDSS | 1.491 |
FU | 0.120007 |
CYP1A2-inh | 0.6 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.698 |
CYP2d6-inh | 0.938 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.682 |
CL | 10.739 |
T12 | 0.35 |
hERG | 0.415 |
Ames | 0.812 |
ROA | 0.558 |
SkinSen | 0.928 |
Carcinogencity | 0.127 |
EI | 0.015 |
Respiratory | 0.938 |
NR-Aromatase | 0.511 |
Antiviral | No |
Prediction | 0.527717 |