Chemoinformaics analysis of Cycloart-25-Ene-3,24,27-Triol
Molecular Weight | 458.727 | nRot | 6 |
Heavy Atom Molecular Weight | 408.327 | nRig | 23 |
Exact Molecular Weight | 458.376 | nRing | 5 |
Solubility: LogS | -4.454 | nHRing | 0 |
Solubility: LogP | 4.533 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 3 | BPOL | 50.1604 |
QED | 0.421 |
Synth | 5.703 |
Natural Product Likeliness | 3.353 |
NR-PPAR-gamma | 0.29 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.872 |
MDCK | 0.00002 |
BBB | 0.699 |
PPB | 0.940519 |
VDSS | 1.195 |
FU | 0.0371918 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.28 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.169 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.38 |
CL | 9.754 |
T12 | 0.036 |
hERG | 0.045 |
Ames | 0.055 |
ROA | 0.189 |
SkinSen | 0.535 |
Carcinogencity | 0.042 |
EI | 0.087 |
Respiratory | 0.967 |
NR-Aromatase | 0.507 |
Antiviral | No |
Prediction | 0.646184 |