Chemoinformaics analysis of Lamiidoside
Molecular Weight | 568.528 | nRot | 7 |
Heavy Atom Molecular Weight | 536.272 | nRig | 25 |
Exact Molecular Weight | 568.179 | nRing | 4 |
Solubility: LogS | -2.681 | nHRing | 2 |
Solubility: LogP | 0.609 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 75.9854 |
nHD | 7 | BPOL | 42.5186 |
QED | 0.14 |
Synth | 5.018 |
Natural Product Likeliness | 2.417 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.882 |
HIA | 0.95 |
CACO-2 | -6.36 |
MDCK | 0.0000983 |
BBB | 0.138 |
PPB | 0.551568 |
VDSS | 0.362 |
FU | 0.30224 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.07 |
CL | 1.36 |
T12 | 0.763 |
hERG | 0.071 |
Ames | 0.056 |
ROA | 0.087 |
SkinSen | 0.47 |
Carcinogencity | 0.633 |
EI | 0.017 |
Respiratory | 0.212 |
NR-Aromatase | 0.382 |
Antiviral | Yes |
Prediction | 0.797861 |