Chemoinformaics analysis of Cirrhopetalidin
Molecular Weight | 288.299 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 16 |
Exact Molecular Weight | 288.1 | nRing | 3 |
Solubility: LogS | -3.789 | nHRing | 1 |
Solubility: LogP | 3.057 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.3987 |
nHD | 2 | BPOL | 21.2593 |
QED | 0.905 |
Synth | 2.352 |
Natural Product Likeliness | 0.944 |
NR-PPAR-gamma | 0.851 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.849 |
MDCK | 0.0000243 |
BBB | 0.079 |
PPB | 0.987236 |
VDSS | 1.019 |
FU | 0.0149427 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.568 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.198 |
CYP2c9-inh | 0.75 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.936 |
CYP3a4-sub | 0.291 |
CL | 17.925 |
T12 | 0.737 |
hERG | 0.049 |
Ames | 0.092 |
ROA | 0.029 |
SkinSen | 0.954 |
Carcinogencity | 0.882 |
EI | 0.912 |
Respiratory | 0.227 |
NR-Aromatase | 0.227 |
Antiviral | Yes |
Prediction | 0.851375 |