Chemoinformaics analysis of Lignan-K
Molecular Weight | 458.507 | nRot | 8 |
Heavy Atom Molecular Weight | 428.267 | nRig | 17 |
Exact Molecular Weight | 458.194 | nRing | 3 |
Solubility: LogS | -4.601 | nHRing | 0 |
Solubility: LogP | 3.044 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 68.1698 |
nHD | 0 | BPOL | 42.2482 |
QED | 0.45 |
Synth | 3.149 |
Natural Product Likeliness | 0.582 |
NR-PPAR-gamma | 0.511 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.876 |
Pgp-sub | 0.804 |
HIA | 0.011 |
CACO-2 | -4.964 |
MDCK | 0.0000336 |
BBB | 0.021 |
PPB | 0.794425 |
VDSS | 0.727 |
FU | 0.175014 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.985 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.751 |
CL | 6.756 |
T12 | 0.742 |
hERG | 0.088 |
Ames | 0.116 |
ROA | 0.09 |
SkinSen | 0.459 |
Carcinogencity | 0.014 |
EI | 0.022 |
Respiratory | 0.495 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.955945 |