Chemoinformaics analysis of Compositin
Molecular Weight | 592.773 | nRot | 5 |
Heavy Atom Molecular Weight | 544.389 | nRig | 32 |
Exact Molecular Weight | 592.34 | nRing | 6 |
Solubility: LogS | -5.127 | nHRing | 2 |
Solubility: LogP | 4.629 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 97.7401 |
nHD | 1 | BPOL | 56.8339 |
QED | 0.232 |
Synth | 5.66 |
Natural Product Likeliness | 3.361 |
NR-PPAR-gamma | 0.719 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.005 |
HIA | 0.022 |
CACO-2 | -4.903 |
MDCK | 0.0000104 |
BBB | 0.646 |
PPB | 0.973686 |
VDSS | 2.807 |
FU | 0.0513665 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.547 |
CYP2c19-inh | 0.313 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.474 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.687 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.83 |
CYP3a4-sub | 0.682 |
CL | 13.473 |
T12 | 0.016 |
hERG | 0.004 |
Ames | 0.018 |
ROA | 0.884 |
SkinSen | 0.018 |
Carcinogencity | 0.037 |
EI | 0.209 |
Respiratory | 0.977 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.864663 |