Chemoinformaics analysis of LYONIOL D
Molecular Weight | 428.522 | nRot | 1 |
Heavy Atom Molecular Weight | 392.234 | nRig | 20 |
Exact Molecular Weight | 428.241 | nRing | 4 |
Solubility: LogS | -2.221 | nHRing | 0 |
Solubility: LogP | 0.253 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 67.1605 |
nHD | 6 | BPOL | 38.7195 |
QED | 0.312 |
Synth | 6.421 |
Natural Product Likeliness | 3.134 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.739 |
HIA | 0.955 |
CACO-2 | -5.297 |
MDCK | 0.000241306 |
BBB | 0.462 |
PPB | 0.281111 |
VDSS | 0.639 |
FU | 0.426304 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.51 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.246 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.068 |
CL | 1.73 |
T12 | 0.102 |
hERG | 0.019 |
Ames | 0.049 |
ROA | 0.825 |
SkinSen | 0.016 |
Carcinogencity | 0.01 |
EI | 0.007 |
Respiratory | 0.15 |
NR-Aromatase | 0.102 |
Antiviral | Yes |
Prediction | 0.663199 |