Chemoinformaics analysis of 9-(trideuterio(113c)methoxy)furo[3,2-g]chromen-7-one
Molecular Weight | 220.203 | nRot | 2 |
Heavy Atom Molecular Weight | 209.12 | nRig | 16 |
Exact Molecular Weight | 220.064 | nRing | 3 |
Solubility: LogS | -4.283 | nHRing | 2 |
Solubility: LogP | 2.806 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 28.5823 |
nHD | 0 | BPOL | 14.1017 |
QED | 0.492 |
Synth | 3.977 |
Natural Product Likeliness | 0.856 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.613 |
MDCK | 0.0000245 |
BBB | 0.032 |
PPB | 0.953659 |
VDSS | 1.083 |
FU | 0.0499788 |
CYP1A2-inh | 0.994 |
CYP1A2-sub | 0.711 |
CYP2c19-inh | 0.983 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.959 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.704 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.767 |
CYP3a4-sub | 0.423 |
CL | 9.575 |
T12 | 0.71 |
hERG | 0.01 |
Ames | 0.898 |
ROA | 0.986 |
SkinSen | 0.533 |
Carcinogencity | 0.959 |
EI | 0.091 |
Respiratory | 0.99 |
NR-Aromatase | 0.925 |
Antiviral | Yes |
Prediction | 0.666429 |