Chemoinformaics analysis of cassumunin A
Molecular Weight | 558.627 | nRot | 13 |
Heavy Atom Molecular Weight | 524.355 | nRig | 23 |
Exact Molecular Weight | 558.225 | nRing | 3 |
Solubility: LogS | -5.405 | nHRing | 0 |
Solubility: LogP | 4.093 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 84.197 |
nHD | 2 | BPOL | 42.789 |
QED | 0.188 |
Synth | 3.42 |
Natural Product Likeliness | 0.926 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.813 |
HIA | 0.042 |
CACO-2 | -5.113 |
MDCK | 0.0000161 |
BBB | 0.006 |
PPB | 0.982995 |
VDSS | 0.303 |
FU | 0.0133218 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.431 |
CYP2c19-sub | 0.538 |
CYP2c9-inh | 0.762 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.825 |
CYP3a4-sub | 0.914 |
CL | 9.049 |
T12 | 0.891 |
hERG | 0.268 |
Ames | 0.167 |
ROA | 0.576 |
SkinSen | 0.949 |
Carcinogencity | 0.5 |
EI | 0.034 |
Respiratory | 0.963 |
NR-Aromatase | 0.778 |
Antiviral | Yes |
Prediction | 0.848249 |