Chemoinformaics analysis of Taliscanine
Molecular Weight | 309.321 | nRot | 3 |
Heavy Atom Molecular Weight | 294.201 | nRig | 20 |
Exact Molecular Weight | 309.1 | nRing | 4 |
Solubility: LogS | -6.937 | nHRing | 1 |
Solubility: LogP | 4.061 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | 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 | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 44.3699 |
nHD | 1 | BPOL | 21.6941 |
QED | 0.751 |
Synth | 2.506 |
Natural Product Likeliness | 0.879 |
NR-PPAR-gamma | 0.894 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.204 |
Pgp-sub | 0.872 |
HIA | 0.006 |
CACO-2 | -4.942 |
MDCK | 0.0000306 |
BBB | 0.147 |
PPB | 0.880437 |
VDSS | 0.749 |
FU | 0.110725 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.438 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.565 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.475 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.482 |
CYP3a4-sub | 0.247 |
CL | 4.377 |
T12 | 0.363 |
hERG | 0.094 |
Ames | 0.814 |
ROA | 0.223 |
SkinSen | 0.674 |
Carcinogencity | 0.269 |
EI | 0.474 |
Respiratory | 0.85 |
NR-Aromatase | 0.7 |
Antiviral | Yes |
Prediction | 0.703927 |