Chemoinformaics analysis of 8-Oxocoptisine
Molecular Weight | 335.315 | nRot | 0 |
Heavy Atom Molecular Weight | 322.211 | nRig | 40 |
Exact Molecular Weight | 335.079 | nRing | 6 |
Solubility: LogS | -7.878 | nHRing | 4 |
Solubility: LogP | 5.831 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 45.5083 |
nHD | 0 | BPOL | 22.5637 |
QED | 0.229 |
Synth | 3.7 |
Natural Product Likeliness | 1.07 |
NR-PPAR-gamma | 0.101 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.894 |
Pgp-sub | 0.213 |
HIA | 0.048 |
CACO-2 | -5.289 |
MDCK | 0.0000283 |
BBB | 0.116 |
PPB | 0.947678 |
VDSS | 0.596 |
FU | 0.0204258 |
CYP1A2-inh | 0.126 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.195 |
CYP2c19-sub | 0.568 |
CYP2c9-inh | 0.259 |
CYP2c9-sub | 0.554 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.926 |
CL | 3.714 |
T12 | 0.218 |
hERG | 0.801 |
Ames | 0.651 |
ROA | 0.525 |
SkinSen | 0.498 |
Carcinogencity | 0.645 |
EI | 0.006 |
Respiratory | 0.86 |
NR-Aromatase | 0.326 |
Antiviral | Yes |
Prediction | 0.740722 |