Chemoinformaics analysis of Senkirkine
Molecular Weight | 365.426 | nRot | 0 |
Heavy Atom Molecular Weight | 338.21 | nRig | 22 |
Exact Molecular Weight | 365.184 | nRing | 2 |
Solubility: LogS | -1.477 | nHRing | 2 |
Solubility: LogP | 0.973 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 55.6454 |
nHD | 1 | BPOL | 34.8726 |
QED | 0.506 |
Synth | 5.471 |
Natural Product Likeliness | 2.391 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.897 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -4.606 |
MDCK | 0.0000326 |
BBB | 0.661 |
PPB | 0.322109 |
VDSS | 1.808 |
FU | 0.714808 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.208 |
CYP2d6-inh | 0.439 |
CYP2d6-sub | 0.749 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.626 |
CL | 6.502 |
T12 | 0.532 |
hERG | 0.046 |
Ames | 0.966 |
ROA | 0.378 |
SkinSen | 0.923 |
Carcinogencity | 0.49 |
EI | 0.012 |
Respiratory | 0.057 |
NR-Aromatase | 0.195 |
Antiviral | Yes |
Prediction | 0.640063 |