Chemoinformaics analysis of 5,7-Dimethoxy-8-(2-oxo-3-methylbutyl)coumarin
Molecular Weight | 290.315 | nRot | 5 |
Heavy Atom Molecular Weight | 272.171 | nRig | 13 |
Exact Molecular Weight | 290.115 | nRing | 2 |
Solubility: LogS | -2.889 | nHRing | 1 |
Solubility: LogP | 2.356 | No. of Aliphatic Rings | 0 |
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 | 0 |
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 | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
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 | 25.0017 |
QED | 0.792 |
Synth | 2.533 |
Natural Product Likeliness | 1.133 |
NR-PPAR-gamma | 0.517 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.021 |
HIA | 0.01 |
CACO-2 | -4.665 |
MDCK | 0.0000228 |
BBB | 0.423 |
PPB | 0.876017 |
VDSS | 0.915 |
FU | 0.121278 |
CYP1A2-inh | 0.882 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.439 |
CYP2c9-sub | 0.802 |
CYP2d6-inh | 0.117 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.309 |
CYP3a4-sub | 0.746 |
CL | 11.078 |
T12 | 0.839 |
hERG | 0.006 |
Ames | 0.126 |
ROA | 0.76 |
SkinSen | 0.242 |
Carcinogencity | 0.225 |
EI | 0.023 |
Respiratory | 0.712 |
NR-Aromatase | 0.683 |
Antiviral | Yes |
Prediction | 0.785518 |