Chemoinformaics analysis of 4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
Molecular Weight | 286.283 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 6 |
Exact Molecular Weight | 286.084 | nRing | 4 |
Solubility: LogS | -3.895 | nHRing | 3 |
Solubility: LogP | 3.73 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 40.0651 |
nHD | 0 | BPOL | 21.8569 |
QED | 0.62 |
Synth | 1.526 |
Natural Product Likeliness | -0.562 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.263 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -4.486 |
MDCK | 0.0000203 |
BBB | 0.388 |
PPB | 0.948643 |
VDSS | 3.712 |
FU | 0.0823777 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.78 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.379 |
CYP2c9-sub | 0.802 |
CYP2d6-inh | 0.55 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.277 |
CYP3a4-sub | 0.634 |
CL | 8.329 |
T12 | 0.502 |
hERG | 0.037 |
Ames | 0.005 |
ROA | 0.038 |
SkinSen | 0.383 |
Carcinogencity | 0.16 |
EI | 0.99 |
Respiratory | 0.141 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.800084 |