Chemoinformaics analysis of 3-beta-Hydroxy-olean-12-en-28-oic acid propionate
Molecular Weight | 512.775 | nRot | 3 |
Heavy Atom Molecular Weight | 460.359 | nRig | 28 |
Exact Molecular Weight | 512.387 | nRing | 5 |
Solubility: LogS | -5.647 | nHRing | 0 |
Solubility: LogP | 7.133 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | 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 | 92.9912 |
nHD | 1 | BPOL | 55.6388 |
QED | 0.306 |
Synth | 4.674 |
Natural Product Likeliness | 3.051 |
NR-PPAR-gamma | 0.982 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.028 |
CACO-2 | -5.089 |
MDCK | 0.0000144 |
BBB | 0.138 |
PPB | 0.995047 |
VDSS | 0.749 |
FU | 0.0281731 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.266 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.356 |
CL | 2.313 |
T12 | 0.016 |
hERG | 0.001 |
Ames | 0.016 |
ROA | 0.061 |
SkinSen | 0.014 |
Carcinogencity | 0.038 |
EI | 0.101 |
Respiratory | 0.95 |
NR-Aromatase | 0.65 |
Antiviral | Yes |
Prediction | 0.688546 |