Chemoinformaics analysis of Excelsin
Molecular Weight | 480.554 | nRot | 3 |
Heavy Atom Molecular Weight | 444.266 | nRig | 25 |
Exact Molecular Weight | 480.236 | nRing | 5 |
Solubility: LogS | -3.498 | nHRing | 2 |
Solubility: LogP | 2.284 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 72.9725 |
nHD | 4 | BPOL | 43.0595 |
QED | 0.336 |
Synth | 6.653 |
Natural Product Likeliness | 3.799 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.599 |
Pgp-sub | 0.998 |
HIA | 0.014 |
CACO-2 | -5.317 |
MDCK | 0.000075 |
BBB | 0.063 |
PPB | 0.649024 |
VDSS | 0.603 |
FU | 0.304125 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.81 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.579 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.23 |
CL | 4.126 |
T12 | 0.491 |
hERG | 0.092 |
Ames | 0.009 |
ROA | 0.114 |
SkinSen | 0.097 |
Carcinogencity | 0.015 |
EI | 0.01 |
Respiratory | 0.928 |
NR-Aromatase | 0.181 |
Antiviral | Yes |
Prediction | 0.761253 |