Chemoinformaics analysis of Calpurnine
Molecular Weight | 357.454 | nRot | 2 |
Heavy Atom Molecular Weight | 330.238 | nRig | 27 |
Exact Molecular Weight | 357.205 | nRing | 5 |
Solubility: LogS | -2.26 | nHRing | 5 |
Solubility: LogP | 1.975 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 57.1094 |
nHD | 1 | BPOL | 34.5486 |
QED | 0.823 |
Synth | 4.829 |
Natural Product Likeliness | 0.714 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.951 |
HIA | 0.007 |
CACO-2 | -5.345 |
MDCK | 0.0000651 |
BBB | 0.372 |
PPB | 0.212305 |
VDSS | 1.453 |
FU | 0.752838 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.395 |
CYP2d6-sub | 0.408 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.213 |
CL | 13.369 |
T12 | 0.564 |
hERG | 0.299 |
Ames | 0.025 |
ROA | 0.01 |
SkinSen | 0.965 |
Carcinogencity | 0.695 |
EI | 0.137 |
Respiratory | 0.889 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.588826 |