Chemoinformaics analysis of Excavacoumarin A
Molecular Weight | 344.363 | nRot | 5 |
Heavy Atom Molecular Weight | 324.203 | nRig | 21 |
Exact Molecular Weight | 344.126 | nRing | 4 |
Solubility: LogS | -3.67 | nHRing | 3 |
Solubility: LogP | 2.505 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
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 | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 49.8779 |
nHD | 0 | BPOL | 28.7441 |
QED | 0.471 |
Synth | 4.131 |
Natural Product Likeliness | 1.967 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.986 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.746 |
MDCK | 0.0000327 |
BBB | 0.127 |
PPB | 0.918303 |
VDSS | 1.463 |
FU | 0.0845406 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.781 |
CYP2c19-inh | 0.397 |
CYP2c19-sub | 0.757 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.283 |
CYP2d6-inh | 0.139 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.456 |
CYP3a4-sub | 0.46 |
CL | 14.454 |
T12 | 0.258 |
hERG | 0.162 |
Ames | 0.278 |
ROA | 0.168 |
SkinSen | 0.644 |
Carcinogencity | 0.921 |
EI | 0.064 |
Respiratory | 0.049 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.711302 |