Chemoinformaics analysis of (?)-anaferine
Molecular Weight | 224.348 | nRot | 4 |
Heavy Atom Molecular Weight | 200.156 | nRig | 13 |
Exact Molecular Weight | 224.189 | nRing | 2 |
Solubility: LogS | -0.564 | nHRing | 2 |
Solubility: LogP | 0.625 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.715 |
nHD | 2 | BPOL | 26.085 |
QED | 0.762 |
Synth | 3.439 |
Natural Product Likeliness | 0.566 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.522 |
Pgp-sub | 0.519 |
HIA | 0.18 |
CACO-2 | -5.216 |
MDCK | 0.00000145 |
BBB | 0.262 |
PPB | 0.252894 |
VDSS | 0.967 |
FU | 0.891826 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.257 |
CL | 8.927 |
T12 | 0.283 |
hERG | 0.043 |
Ames | 0.271 |
ROA | 0.506 |
SkinSen | 0.912 |
Carcinogencity | 0.226 |
EI | 0.016 |
Respiratory | 0.93 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.840215 |