Chemoinformaics analysis of Anisotine
Molecular Weight | 349.39 | nRot | 3 |
Heavy Atom Molecular Weight | 330.238 | nRig | 23 |
Exact Molecular Weight | 349.143 | nRing | 4 |
Solubility: LogS | -4.965 | nHRing | 2 |
Solubility: LogP | 3.121 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 51.7751 |
nHD | 1 | BPOL | 25.9529 |
QED | 0.736 |
Synth | 2.878 |
Natural Product Likeliness | -0.142 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.365 |
Pgp-sub | 0.067 |
HIA | 0.004 |
CACO-2 | -4.866 |
MDCK | 0.000015 |
BBB | 0.61 |
PPB | 0.94599 |
VDSS | 0.787 |
FU | 0.0690079 |
CYP1A2-inh | 0.84 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.71 |
CYP2c9-inh | 0.921 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.363 |
CYP2d6-sub | 0.794 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.805 |
CL | 5.618 |
T12 | 0.111 |
hERG | 0.208 |
Ames | 0.811 |
ROA | 0.106 |
SkinSen | 0.095 |
Carcinogencity | 0.956 |
EI | 0.039 |
Respiratory | 0.302 |
NR-Aromatase | 0.035 |
Antiviral | Yes |
Prediction | 0.933463 |