Chemoinformaics analysis of Cepharadione-A
Molecular Weight | 305.289 | nRot | 0 |
Heavy Atom Molecular Weight | 294.201 | nRig | 26 |
Exact Molecular Weight | 305.069 | nRing | 5 |
Solubility: LogS | -7.341 | nHRing | 2 |
Solubility: LogP | 3.701 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 2 |
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 | 11 | 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 | 41.7027 |
nHD | 0 | BPOL | 17.9533 |
QED | 0.473 |
Synth | 2.675 |
Natural Product Likeliness | 1.011 |
NR-PPAR-gamma | 0.819 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.169 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.744 |
MDCK | 0.0000471 |
BBB | 0.191 |
PPB | 0.929919 |
VDSS | 0.682 |
FU | 0.0373954 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.327 |
CYP2c19-inh | 0.893 |
CYP2c19-sub | 0.354 |
CYP2c9-inh | 0.831 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.86 |
CYP2d6-sub | 0.459 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.117 |
CL | 2.118 |
T12 | 0.176 |
hERG | 0.014 |
Ames | 0.775 |
ROA | 0.076 |
SkinSen | 0.791 |
Carcinogencity | 0.94 |
EI | 0.806 |
Respiratory | 0.215 |
NR-Aromatase | 0.492 |
Antiviral | Yes |
Prediction | 0.681179 |