Chemoinformaics analysis of Homopterocarpin
Molecular Weight | 284.311 | nRot | 2 |
Heavy Atom Molecular Weight | 268.183 | nRig | 20 |
Exact Molecular Weight | 284.105 | nRing | 4 |
Solubility: LogS | -5.716 | nHRing | 2 |
Solubility: LogP | 3.915 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 42.2667 |
nHD | 0 | BPOL | 22.9953 |
QED | 0.847 |
Synth | 3.024 |
Natural Product Likeliness | 1.414 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.962 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.857 |
MDCK | 0.0000482 |
BBB | 0.202 |
PPB | 0.971767 |
VDSS | 0.795 |
FU | 0.0353267 |
CYP1A2-inh | 0.733 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.945 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.891 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.562 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.847 |
CYP3a4-sub | 0.854 |
CL | 5.05 |
T12 | 0.163 |
hERG | 0.243 |
Ames | 0.925 |
ROA | 0.075 |
SkinSen | 0.48 |
Carcinogencity | 0.344 |
EI | 0.526 |
Respiratory | 0.646 |
NR-Aromatase | 0.582 |
Antiviral | Yes |
Prediction | 0.714018 |