Chemoinformaics analysis of Aporphine
Molecular Weight | 235.33 | nRot | 0 |
Heavy Atom Molecular Weight | 218.194 | nRig | 20 |
Exact Molecular Weight | 235.136 | nRing | 4 |
Solubility: LogS | -2.614 | nHRing | 1 |
Solubility: LogP | 3.795 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 40.8255 |
nHD | 0 | BPOL | 18.7645 |
QED | 0.676 |
Synth | 2.584 |
Natural Product Likeliness | 0.745 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.763 |
Pgp-sub | 0.09 |
HIA | 0.003 |
CACO-2 | -4.443 |
MDCK | 0.0000217 |
BBB | 0.986 |
PPB | 0.913668 |
VDSS | 3.284 |
FU | 0.0729421 |
CYP1A2-inh | 0.664 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.369 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.983 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.868 |
CL | 10.725 |
T12 | 0.173 |
hERG | 0.859 |
Ames | 0.844 |
ROA | 0.547 |
SkinSen | 0.266 |
Carcinogencity | 0.216 |
EI | 0.016 |
Respiratory | 0.733 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.549601 |