Chemoinformaics analysis of treterpenoid
Molecular Weight | 552.774 | nRot | 4 |
Heavy Atom Molecular Weight | 504.39 | nRig | 29 |
Exact Molecular Weight | 552.312 | nRing | 5 |
Solubility: LogS | -2.518 | nHRing | 0 |
Solubility: LogP | 3.346 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 90.6201 |
nHD | 3 | BPOL | 57.4139 |
QED | 0.287 |
Synth | 4.954 |
Natural Product Likeliness | 3.129 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.196 |
CACO-2 | -5.482 |
MDCK | 0.0000131 |
BBB | 0.541 |
PPB | 0.947671 |
VDSS | 0.552 |
FU | 0.0391908 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.721 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.342 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.052 |
CL | 1.905 |
T12 | 0.135 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.954 |
SkinSen | 0.5 |
Carcinogencity | 0.443 |
EI | 0.338 |
Respiratory | 0.989 |
NR-Aromatase | 0.084 |
Antiviral | Yes |
Prediction | 0.587733 |