Chemoinformaics analysis of Oxychelerythrine
Molecular Weight | 363.369 | nRot | 2 |
Heavy Atom Molecular Weight | 346.233 | nRig | 26 |
Exact Molecular Weight | 363.111 | nRing | 5 |
Solubility: LogS | -7.397 | nHRing | 2 |
Solubility: LogP | 4.088 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 6 | APOL | 51.5155 |
nHD | 0 | BPOL | 26.5765 |
QED | 0.51 |
Synth | 2.475 |
Natural Product Likeliness | 0.558 |
NR-PPAR-gamma | 0.295 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.833 |
MDCK | 0.0000838 |
BBB | 0.313 |
PPB | 0.854901 |
VDSS | 0.536 |
FU | 0.0209617 |
CYP1A2-inh | 0.857 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.933 |
CYP2c19-sub | 0.764 |
CYP2c9-inh | 0.739 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.444 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.874 |
CYP3a4-sub | 0.223 |
CL | 9.686 |
T12 | 0.139 |
hERG | 0.102 |
Ames | 0.921 |
ROA | 0.098 |
SkinSen | 0.717 |
Carcinogencity | 0.957 |
EI | 0.605 |
Respiratory | 0.766 |
NR-Aromatase | 0.457 |
Antiviral | Yes |
Prediction | 0.721157 |