Chemoinformaics analysis of Tabersonine
Molecular Weight | 336.435 | nRot | 2 |
Heavy Atom Molecular Weight | 312.243 | nRig | 24 |
Exact Molecular Weight | 336.184 | nRing | 5 |
Solubility: LogS | -3.489 | nHRing | 3 |
Solubility: LogP | 2.623 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 54.877 |
nHD | 1 | BPOL | 28.961 |
QED | 0.615 |
Synth | 4.934 |
Natural Product Likeliness | 2.099 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.491 |
Pgp-sub | 0.1 |
HIA | 0.005 |
CACO-2 | -4.763 |
MDCK | 0.0000296 |
BBB | 0.994 |
PPB | 0.471578 |
VDSS | 1.56 |
FU | 0.585766 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.245 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.948 |
CYP2d6-sub | 0.853 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.741 |
CL | 7.066 |
T12 | 0.144 |
hERG | 0.122 |
Ames | 0.042 |
ROA | 0.889 |
SkinSen | 0.047 |
Carcinogencity | 0.897 |
EI | 0.024 |
Respiratory | 0.92 |
NR-Aromatase | 0.772 |
Antiviral | Yes |
Prediction | 0.668736 |