Chemoinformaics analysis of Wallichinine
Molecular Weight | 370.445 | nRot | 8 |
Heavy Atom Molecular Weight | 344.237 | nRig | 15 |
Exact Molecular Weight | 370.178 | nRing | 2 |
Solubility: LogS | -4.356 | nHRing | 0 |
Solubility: LogP | 3.263 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 58.0866 |
nHD | 0 | BPOL | 33.8954 |
QED | 0.645 |
Synth | 3.689 |
Natural Product Likeliness | 1.789 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.022 |
CACO-2 | -4.657 |
MDCK | 0.0000155 |
BBB | 0.101 |
PPB | 0.899762 |
VDSS | 1.148 |
FU | 0.0644737 |
CYP1A2-inh | 0.474 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.581 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.385 |
CYP2c9-sub | 0.311 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.745 |
CYP3a4-sub | 0.93 |
CL | 10.647 |
T12 | 0.802 |
hERG | 0.085 |
Ames | 0.016 |
ROA | 0.098 |
SkinSen | 0.864 |
Carcinogencity | 0.856 |
EI | 0.041 |
Respiratory | 0.974 |
NR-Aromatase | 0.802 |
Antiviral | No |
Prediction | 0.736386 |