Chemoinformaics analysis of excavacoumarin B
Molecular Weight | 340.331 | nRot | 6 |
Heavy Atom Molecular Weight | 324.203 | nRig | 19 |
Exact Molecular Weight | 340.095 | nRing | 3 |
Solubility: LogS | -3.351 | nHRing | 2 |
Solubility: LogP | 2.379 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 47.2107 |
nHD | 0 | BPOL | 23.8633 |
QED | 0.548 |
Synth | 3.047 |
Natural Product Likeliness | 0.196 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.699 |
MDCK | 0.0000173 |
BBB | 0.006 |
PPB | 0.955512 |
VDSS | 0.432 |
FU | 0.0243452 |
CYP1A2-inh | 0.874 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.588 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.787 |
CYP2c9-sub | 0.777 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.837 |
CYP3a4-inh | 0.207 |
CYP3a4-sub | 0.26 |
CL | 12.528 |
T12 | 0.747 |
hERG | 0.019 |
Ames | 0.08 |
ROA | 0.608 |
SkinSen | 0.215 |
Carcinogencity | 0.893 |
EI | 0.013 |
Respiratory | 0.226 |
NR-Aromatase | 0.331 |
Antiviral | Yes |
Prediction | 0.765139 |