Chemoinformaics analysis of Anolignan B
Molecular Weight | 266.34 | nRot | 5 |
Heavy Atom Molecular Weight | 248.196 | nRig | 14 |
Exact Molecular Weight | 266.131 | nRing | 2 |
Solubility: LogS | -3.353 | nHRing | 0 |
Solubility: LogP | 3.063 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 43.6663 |
nHD | 2 | BPOL | 18.0577 |
QED | 0.803 |
Synth | 2.256 |
Natural Product Likeliness | 0.578 |
NR-PPAR-gamma | 0.898 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.898 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.739 |
MDCK | 0.0000303 |
BBB | 0.032 |
PPB | 0.944717 |
VDSS | 0.488 |
FU | 0.0243123 |
CYP1A2-inh | 0.766 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.933 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.805 |
CYP2c9-sub | 0.474 |
CYP2d6-inh | 0.848 |
CYP2d6-sub | 0.858 |
CYP3a4-inh | 0.376 |
CYP3a4-sub | 0.272 |
CL | 16.348 |
T12 | 0.91 |
hERG | 0.09 |
Ames | 0.465 |
ROA | 0.079 |
SkinSen | 0.896 |
Carcinogencity | 0.533 |
EI | 0.316 |
Respiratory | 0.131 |
NR-Aromatase | 0.165 |
Antiviral | No |
Prediction | 0.705989 |