Chemoinformaics analysis of Mexicanolide
Molecular Weight | 468.546 | nRot | 3 |
Heavy Atom Molecular Weight | 436.29 | nRig | 29 |
Exact Molecular Weight | 468.215 | nRing | 5 |
Solubility: LogS | -4.697 | nHRing | 2 |
Solubility: LogP | 3.213 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 72.0414 |
nHD | 0 | BPOL | 40.7826 |
QED | 0.369 |
Synth | 5.719 |
Natural Product Likeliness | 2.731 |
NR-PPAR-gamma | 0.114 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.074 |
HIA | 0.023 |
CACO-2 | -5.061 |
MDCK | 0.0000393 |
BBB | 0.601 |
PPB | 0.797765 |
VDSS | 1.359 |
FU | 0.140606 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.714 |
CYP2c19-sub | 0.413 |
CYP2c9-inh | 0.857 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.669 |
CL | 10.8 |
T12 | 0.741 |
hERG | 0.006 |
Ames | 0.03 |
ROA | 0.997 |
SkinSen | 0.121 |
Carcinogencity | 0.847 |
EI | 0.138 |
Respiratory | 0.983 |
NR-Aromatase | 0.103 |
Antiviral | Yes |
Prediction | 0.797377 |