Chemoinformaics analysis of Cassiaside
Molecular Weight | 404.371 | nRot | 3 |
Heavy Atom Molecular Weight | 384.211 | nRig | 23 |
Exact Molecular Weight | 404.111 | nRing | 4 |
Solubility: LogS | -3.573 | nHRing | 2 |
Solubility: LogP | 1.068 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 9 | APOL | 53.9539 |
nHD | 5 | BPOL | 26.1401 |
QED | 0.384 |
Synth | 3.942 |
Natural Product Likeliness | 2.073 |
NR-PPAR-gamma | 0.824 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.689 |
HIA | 0.456 |
CACO-2 | -5.866 |
MDCK | 0.0000123 |
BBB | 0.084 |
PPB | 0.762908 |
VDSS | 0.833 |
FU | 0.157812 |
CYP1A2-inh | 0.275 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.238 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.036 |
CL | 2.056 |
T12 | 0.681 |
hERG | 0.102 |
Ames | 0.681 |
ROA | 0.02 |
SkinSen | 0.615 |
Carcinogencity | 0.641 |
EI | 0.099 |
Respiratory | 0.033 |
NR-Aromatase | 0.387 |
Antiviral | Yes |
Prediction | 0.903488 |