Chemoinformaics analysis of 3?-acetoxy-olean-12-en-27-oic acid
Molecular Weight | 498.748 | nRot | 2 |
Heavy Atom Molecular Weight | 448.348 | nRig | 28 |
Exact Molecular Weight | 498.371 | nRing | 5 |
Solubility: LogS | -5.459 | nHRing | 0 |
Solubility: LogP | 6.957 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | 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 | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 89.9876 |
nHD | 1 | BPOL | 53.6324 |
QED | 0.311 |
Synth | 4.745 |
Natural Product Likeliness | 3.062 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -5.086 |
MDCK | 0.0000144 |
BBB | 0.55 |
PPB | 0.998629 |
VDSS | 0.763 |
FU | 0.0264746 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.263 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.357 |
CL | 1.791 |
T12 | 0.014 |
hERG | 0.001 |
Ames | 0.017 |
ROA | 0.049 |
SkinSen | 0.009 |
Carcinogencity | 0.022 |
EI | 0.266 |
Respiratory | 0.964 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.770451 |