Chemoinformaics analysis of Cepharadione B
Molecular Weight | 321.332 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 22 |
Exact Molecular Weight | 321.1 | nRing | 4 |
Solubility: LogS | -6.622 | nHRing | 1 |
Solubility: LogP | 3.317 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 46.0399 |
nHD | 0 | BPOL | 21.9661 |
QED | 0.537 |
Synth | 2.508 |
Natural Product Likeliness | 0.753 |
NR-PPAR-gamma | 0.876 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.563 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.713 |
MDCK | 0.0000519 |
BBB | 0.221 |
PPB | 0.877964 |
VDSS | 0.625 |
FU | 0.104536 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.764 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.732 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.459 |
CYP2d6-sub | 0.569 |
CYP3a4-inh | 0.593 |
CYP3a4-sub | 0.328 |
CL | 1.883 |
T12 | 0.244 |
hERG | 0.021 |
Ames | 0.809 |
ROA | 0.172 |
SkinSen | 0.659 |
Carcinogencity | 0.714 |
EI | 0.587 |
Respiratory | 0.285 |
NR-Aromatase | 0.815 |
Antiviral | Yes |
Prediction | 0.703685 |