Chemoinformaics analysis of Triterpenoids
Molecular Weight | 472.666 | nRot | 1 |
Heavy Atom Molecular Weight | 428.314 | nRig | 27 |
Exact Molecular Weight | 472.319 | nRing | 5 |
Solubility: LogS | -3.699 | nHRing | 0 |
Solubility: LogP | 4.331 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 81.7789 |
nHD | 4 | BPOL | 45.0091 |
QED | 0.409 |
Synth | 5.181 |
Natural Product Likeliness | 3.173 |
NR-PPAR-gamma | 0.913 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.084 |
CACO-2 | -5.31 |
MDCK | 0.0000185 |
BBB | 0.84 |
PPB | 0.951806 |
VDSS | 0.745 |
FU | 0.0628759 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.5 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.223 |
CYP3a4-sub | 0.167 |
CL | 1.101 |
T12 | 0.033 |
hERG | 0 |
Ames | 0.041 |
ROA | 0.208 |
SkinSen | 0.003 |
Carcinogencity | 0.525 |
EI | 0.021 |
Respiratory | 0.948 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.694126 |