Chemoinformaics analysis of Cerasidin
Molecular Weight | 344.363 | nRot | 7 |
Heavy Atom Molecular Weight | 324.203 | nRig | 14 |
Exact Molecular Weight | 344.126 | nRing | 2 |
Solubility: LogS | -5.574 | nHRing | 0 |
Solubility: LogP | 3.562 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 49.8779 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.613 |
Synth | 2.197 |
Natural Product Likeliness | 0.45 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.08 |
Pgp-sub | 0.945 |
HIA | 0.013 |
CACO-2 | -4.888 |
MDCK | 0.000026 |
BBB | 0.095 |
PPB | 0.899006 |
VDSS | 0.547 |
FU | 0.0712342 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.892 |
CYP2c19-sub | 0.771 |
CYP2c9-inh | 0.589 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.618 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.432 |
CL | 11.175 |
T12 | 0.426 |
hERG | 0.124 |
Ames | 0.399 |
ROA | 0.179 |
SkinSen | 0.696 |
Carcinogencity | 0.231 |
EI | 0.97 |
Respiratory | 0.807 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.770329 |