Chemoinformaics analysis of (+)-Corypalmine
Molecular Weight | 341.407 | nRot | 3 |
Heavy Atom Molecular Weight | 318.223 | nRig | 21 |
Exact Molecular Weight | 341.163 | nRing | 4 |
Solubility: LogS | -2.005 | nHRing | 2 |
Solubility: LogP | 2.516 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.0442 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.93 |
Synth | 2.93 |
Natural Product Likeliness | 1.182 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.476 |
Pgp-sub | 0.926 |
HIA | 0.003 |
CACO-2 | -5.033 |
MDCK | 0.0000234 |
BBB | 0.995 |
PPB | 0.902045 |
VDSS | 1.252 |
FU | 0.102463 |
CYP1A2-inh | 0.418 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.274 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.916 |
CL | 13.007 |
T12 | 0.844 |
hERG | 0.264 |
Ames | 0.303 |
ROA | 0.585 |
SkinSen | 0.325 |
Carcinogencity | 0.105 |
EI | 0.018 |
Respiratory | 0.92 |
NR-Aromatase | 0.42 |
Antiviral | Yes |
Prediction | 0.620329 |