Chemoinformaics analysis of (-)-secoisolariciresinol
Molecular Weight | 362.422 | nRot | 9 |
Heavy Atom Molecular Weight | 336.214 | nRig | 12 |
Exact Molecular Weight | 362.173 | nRing | 2 |
Solubility: LogS | -2.936 | nHRing | 0 |
Solubility: LogP | 1.589 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 55.5486 |
nHD | 4 | BPOL | 29.5554 |
QED | 0.545 |
Synth | 3.112 |
Natural Product Likeliness | 0.765 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.074 |
HIA | 0.459 |
CACO-2 | -4.557 |
MDCK | 0.00000735 |
BBB | 0.039 |
PPB | 0.918779 |
VDSS | 0.601 |
FU | 0.0525959 |
CYP1A2-inh | 0.487 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.764 |
CYP2c9-inh | 0.258 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.608 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.548 |
CYP3a4-sub | 0.757 |
CL | 14.552 |
T12 | 0.915 |
hERG | 0.091 |
Ames | 0.089 |
ROA | 0.023 |
SkinSen | 0.736 |
Carcinogencity | 0.075 |
EI | 0.387 |
Respiratory | 0.033 |
NR-Aromatase | 0.8 |
Antiviral | No |
Prediction | 0.677641 |