Chemoinformaics analysis of BETULONIC ACID
Molecular Weight | 454.695 | nRot | 2 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 454.345 | nRing | 5 |
Solubility: LogS | -5.31 | nHRing | 0 |
Solubility: LogP | 5.89 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | 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 | 46 | 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 | 2 | APOL | 83.1785 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.445 |
Synth | 4.667 |
Natural Product Likeliness | 3.104 |
NR-PPAR-gamma | 0.712 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -5.272 |
MDCK | 0.0000126 |
BBB | 0.727 |
PPB | 0.969319 |
VDSS | 0.838 |
FU | 0.0333917 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.765 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.842 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.777 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.274 |
CL | 4.532 |
T12 | 0.058 |
hERG | 0.006 |
Ames | 0.02 |
ROA | 0.38 |
SkinSen | 0.017 |
Carcinogencity | 0.06 |
EI | 0.062 |
Respiratory | 0.955 |
NR-Aromatase | 0.435 |
Antiviral | No |
Prediction | 0.713316 |