Chemoinformaics analysis of Norcepharadione B
Molecular Weight | 307.305 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 22 |
Exact Molecular Weight | 307.084 | nRing | 4 |
Solubility: LogS | -6.856 | nHRing | 1 |
Solubility: LogP | 3.511 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 43.0363 |
nHD | 1 | BPOL | 18.8197 |
QED | 0.583 |
Synth | 2.508 |
Natural Product Likeliness | 0.925 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.183 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.915 |
MDCK | 0.0000286 |
BBB | 0.049 |
PPB | 0.933581 |
VDSS | 0.49 |
FU | 0.0713958 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.415 |
CYP2c19-sub | 0.517 |
CYP2c9-inh | 0.627 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.401 |
CYP2d6-sub | 0.414 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.137 |
CL | 1.989 |
T12 | 0.329 |
hERG | 0.067 |
Ames | 0.833 |
ROA | 0.055 |
SkinSen | 0.868 |
Carcinogencity | 0.522 |
EI | 0.789 |
Respiratory | 0.585 |
NR-Aromatase | 0.39 |
Antiviral | Yes |
Prediction | 0.703927 |