Chemoinformaics analysis of 8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one
Molecular Weight | 290.315 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 15 |
Exact Molecular Weight | 290.115 | nRing | 3 |
Solubility: LogS | -3.155 | nHRing | 2 |
Solubility: LogP | 2.629 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 42.7323 |
nHD | 0 | BPOL | 25.8697 |
QED | 0.639 |
Synth | 3.159 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.304 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.625 |
MDCK | 0.0000321 |
BBB | 0.133 |
PPB | 0.729714 |
VDSS | 0.992 |
FU | 0.218092 |
CYP1A2-inh | 0.838 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.197 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.29 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.518 |
CL | 10.888 |
T12 | 0.443 |
hERG | 0.016 |
Ames | 0.117 |
ROA | 0.436 |
SkinSen | 0.354 |
Carcinogencity | 0.838 |
EI | 0.07 |
Respiratory | 0.968 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.778853 |