Chemoinformaics analysis of Anolignan A
Molecular Weight | 310.349 | nRot | 5 |
Heavy Atom Molecular Weight | 292.205 | nRig | 18 |
Exact Molecular Weight | 310.121 | nRing | 3 |
Solubility: LogS | -3.625 | nHRing | 1 |
Solubility: LogP | 3.029 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 46.9403 |
nHD | 2 | BPOL | 21.5297 |
QED | 0.826 |
Synth | 2.643 |
Natural Product Likeliness | 0.887 |
NR-PPAR-gamma | 0.863 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.967 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.83 |
MDCK | 0.0000336 |
BBB | 0.028 |
PPB | 0.976754 |
VDSS | 0.549 |
FU | 0.0162045 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.964 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.862 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.979 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.224 |
CL | 18.284 |
T12 | 0.824 |
hERG | 0.111 |
Ames | 0.543 |
ROA | 0.158 |
SkinSen | 0.925 |
Carcinogencity | 0.86 |
EI | 0.402 |
Respiratory | 0.323 |
NR-Aromatase | 0.218 |
Antiviral | No |
Prediction | 0.602966 |