Chemoinformaics analysis of Lignans machilin F
Molecular Weight | 342.391 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 21 |
Exact Molecular Weight | 342.147 | nRing | 4 |
Solubility: LogS | -5.544 | nHRing | 2 |
Solubility: LogP | 3.831 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 52.0794 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.905 |
Synth | 3.468 |
Natural Product Likeliness | 1.116 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.2 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.777 |
MDCK | 0.0000269 |
BBB | 0.088 |
PPB | 0.977882 |
VDSS | 1.49 |
FU | 0.0104652 |
CYP1A2-inh | 0.398 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.786 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.714 |
CL | 17.645 |
T12 | 0.122 |
hERG | 0.017 |
Ames | 0.245 |
ROA | 0.294 |
SkinSen | 0.142 |
Carcinogencity | 0.852 |
EI | 0.277 |
Respiratory | 0.68 |
NR-Aromatase | 0.71 |
Antiviral | No |
Prediction | 0.53745 |