Chemoinformaics analysis of cassumunin B
Molecular Weight | 588.653 | nRot | 14 |
Heavy Atom Molecular Weight | 552.365 | nRig | 23 |
Exact Molecular Weight | 588.236 | nRing | 3 |
Solubility: LogS | -5.453 | nHRing | 0 |
Solubility: LogP | 4.132 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 88.0025 |
nHD | 2 | BPOL | 46.5315 |
QED | 0.167 |
Synth | 3.53 |
Natural Product Likeliness | 0.885 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.943 |
HIA | 0.083 |
CACO-2 | -5.165 |
MDCK | 0.0000224 |
BBB | 0.003 |
PPB | 0.939398 |
VDSS | 0.327 |
FU | 0.0369291 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.309 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.739 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.924 |
CL | 10.294 |
T12 | 0.878 |
hERG | 0.227 |
Ames | 0.09 |
ROA | 0.597 |
SkinSen | 0.95 |
Carcinogencity | 0.282 |
EI | 0.061 |
Respiratory | 0.963 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.814498 |