Chemoinformaics analysis of TABERNAMINE
Molecular Weight | 616.85 | nRot | 3 |
Heavy Atom Molecular Weight | 568.466 | nRig | 46 |
Exact Molecular Weight | 616.378 | nRing | 10 |
Solubility: LogS | -5.221 | nHRing | 6 |
Solubility: LogP | 6.789 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 6 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 40 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 4 | APOL | 104.81 |
nHD | 2 | BPOL | 55.3179 |
QED | 0.19 |
Synth | 6.328 |
Natural Product Likeliness | 1.425 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.223 |
HIA | 0.004 |
CACO-2 | -5.188 |
MDCK | 0.00000883 |
BBB | 0.621 |
PPB | 0.967515 |
VDSS | 3.052 |
FU | 0.0451579 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.234 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.632 |
CYP2d6-inh | 0.876 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.409 |
CYP3a4-sub | 0.943 |
CL | 5.41 |
T12 | 0.012 |
hERG | 0.963 |
Ames | 0.075 |
ROA | 0.985 |
SkinSen | 0.02 |
Carcinogencity | 0.132 |
EI | 0.004 |
Respiratory | 0.973 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.895018 |