Chemoinformaics analysis of olean-12-en-28-oic-acid
Molecular Weight | 259.261 | nRot | 2 |
Heavy Atom Molecular Weight | 246.157 | nRig | 5 |
Exact Molecular Weight | 259.084 | nRing | 3 |
Solubility: LogS | -4.605 | nHRing | 2 |
Solubility: LogP | 5.749 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 36.3563 |
nHD | 0 | BPOL | 20.8277 |
QED | 0.276 |
Synth | 3.125 |
Natural Product Likeliness | 1.728 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.873 |
MDCK | 0.0000318 |
BBB | 0.157 |
PPB | 0.979531 |
VDSS | 0.586 |
FU | 0.0156278 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.314 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.315 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.026 |
CL | 3.836 |
T12 | 0.628 |
hERG | 0.017 |
Ames | 0.031 |
ROA | 0.023 |
SkinSen | 0.94 |
Carcinogencity | 0.144 |
EI | 0.846 |
Respiratory | 0.667 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.659466 |