Chemoinformaics analysis of Lignansesamin
Molecular Weight | 354.358 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 29 |
Exact Molecular Weight | 354.11 | nRing | 6 |
Solubility: LogS | -5.868 | nHRing | 4 |
Solubility: LogP | 3.066 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 4 |
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 | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 50.2143 |
nHD | 0 | BPOL | 28.4737 |
QED | 0.825 |
Synth | 3.774 |
Natural Product Likeliness | 0.747 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -5.033 |
MDCK | 0.0000612 |
BBB | 0.173 |
PPB | 0.975272 |
VDSS | 1.163 |
FU | 0.0279446 |
CYP1A2-inh | 0.52 |
CYP1A2-sub | 0.284 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.382 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.952 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.963 |
CYP3a4-sub | 0.521 |
CL | 17.15 |
T12 | 0.062 |
hERG | 0.148 |
Ames | 0.713 |
ROA | 0.194 |
SkinSen | 0.27 |
Carcinogencity | 0.894 |
EI | 0.153 |
Respiratory | 0.188 |
NR-Aromatase | 0.337 |
Antiviral | Yes |
Prediction | 0.686426 |