Chemoinformaics analysis of tenasogenin
Molecular Weight | 448.6 | nRot | 3 |
Heavy Atom Molecular Weight | 408.28 | nRig | 22 |
Exact Molecular Weight | 448.283 | nRing | 4 |
Solubility: LogS | -4.332 | nHRing | 0 |
Solubility: LogP | 2.87 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 74.9037 |
nHD | 4 | BPOL | 42.7323 |
QED | 0.3 |
Synth | 5.061 |
Natural Product Likeliness | 2.96 |
NR-PPAR-gamma | 0.778 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.267 |
HIA | 0.776 |
CACO-2 | -4.802 |
MDCK | 0.0000363 |
BBB | 0.962 |
PPB | 0.613467 |
VDSS | 1.21 |
FU | 0.201927 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.659 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.314 |
CYP3a4-sub | 0.337 |
CL | 9.491 |
T12 | 0.123 |
hERG | 0.008 |
Ames | 0.02 |
ROA | 0.843 |
SkinSen | 0.038 |
Carcinogencity | 0.111 |
EI | 0.006 |
Respiratory | 0.648 |
NR-Aromatase | 0.649 |
Antiviral | Yes |
Prediction | 0.867294 |