Chemoinformaics analysis of Actinodaphnine
Molecular Weight | 311.337 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 24 |
Exact Molecular Weight | 311.116 | nRing | 5 |
Solubility: LogS | -2.06 | nHRing | 2 |
Solubility: LogP | 2.259 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 45.7035 |
nHD | 2 | BPOL | 22.8325 |
QED | 0.847 |
Synth | 3.318 |
Natural Product Likeliness | 2.091 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.5 |
HIA | 0.002 |
CACO-2 | -5.011 |
MDCK | 0.0000158 |
BBB | 0.698 |
PPB | 0.832916 |
VDSS | 1.89 |
FU | 0.0911381 |
CYP1A2-inh | 0.876 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.213 |
CYP2c19-sub | 0.609 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.549 |
CYP2d6-inh | 0.794 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.384 |
CYP3a4-sub | 0.728 |
CL | 13.233 |
T12 | 0.291 |
hERG | 0.706 |
Ames | 0.649 |
ROA | 0.651 |
SkinSen | 0.508 |
Carcinogencity | 0.207 |
EI | 0.008 |
Respiratory | 0.888 |
NR-Aromatase | 0.206 |
Antiviral | Yes |
Prediction | 0.790778 |