Chemoinformaics analysis of N-Deacetyllappaconitine
Molecular Weight | 542.673 | nRot | 6 |
Heavy Atom Molecular Weight | 500.337 | nRig | 1 |
Exact Molecular Weight | 542.299 | nRing | 7 |
Solubility: LogS | -2.035 | nHRing | 1 |
Solubility: LogP | 2.371 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 85.9193 |
nHD | 3 | BPOL | 51.0867 |
QED | 0.428 |
Synth | 1.51 |
Natural Product Likeliness | 0.417 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.019 |
HIA | 0.003 |
CACO-2 | -4.321 |
MDCK | 0.0000303 |
BBB | 0.997 |
PPB | 0.536705 |
VDSS | 0.78 |
FU | 0.563811 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.426 |
CYP2c19-sub | 0.823 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.206 |
CL | 9.673 |
T12 | 0.85 |
hERG | 0.029 |
Ames | 0.012 |
ROA | 0.061 |
SkinSen | 0.646 |
Carcinogencity | 0.253 |
EI | 0.978 |
Respiratory | 0.203 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.8016 |