Chemoinformaics analysis of 3-METHOXY-6A,11A-DIHYDRO-6H-[1]BENZOFURO[3,2-C]CHROMENE-1,9-DIOL
Molecular Weight | 286.283 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 20 |
Exact Molecular Weight | 286.084 | nRing | 4 |
Solubility: LogS | -3.751 | nHRing | 2 |
Solubility: LogP | 2.885 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 40.0651 |
nHD | 2 | BPOL | 19.2529 |
QED | 0.843 |
Synth | 3.443 |
Natural Product Likeliness | 2.168 |
NR-PPAR-gamma | 0.622 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.911 |
MDCK | 0.000012 |
BBB | 0.032 |
PPB | 0.981317 |
VDSS | 0.888 |
FU | 0.0251875 |
CYP1A2-inh | 0.814 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.846 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.797 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.779 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.559 |
CYP3a4-sub | 0.575 |
CL | 11.347 |
T12 | 0.392 |
hERG | 0.065 |
Ames | 0.603 |
ROA | 0.361 |
SkinSen | 0.895 |
Carcinogencity | 0.383 |
EI | 0.737 |
Respiratory | 0.498 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.882571 |