Chemoinformaics analysis of 3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol
Molecular Weight | 324.376 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 22 |
Exact Molecular Weight | 324.136 | nRing | 4 |
Solubility: LogS | -4.285 | nHRing | 2 |
Solubility: LogP | 4.482 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 49.9439 |
nHD | 2 | BPOL | 23.5361 |
QED | 0.827 |
Synth | 3.599 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.763 |
MDCK | 0.0000137 |
BBB | 0.082 |
PPB | 0.984446 |
VDSS | 0.98 |
FU | 0.0114857 |
CYP1A2-inh | 0.841 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.808 |
CYP2c19-sub | 0.315 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.873 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.591 |
CL | 15.458 |
T12 | 0.284 |
hERG | 0.091 |
Ames | 0.421 |
ROA | 0.309 |
SkinSen | 0.896 |
Carcinogencity | 0.758 |
EI | 0.809 |
Respiratory | 0.625 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.681976 |