Chemoinformaics analysis of OLEANOLIC-ALDEHYDE
Molecular Weight | 440.712 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -5.236 | nHRing | 0 |
Solubility: LogP | 6.442 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.342 |
Synth | 4.812 |
Natural Product Likeliness | 3.329 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.051 |
Pgp-sub | 0 |
HIA | 0.034 |
CACO-2 | -5.067 |
MDCK | 0.00000872 |
BBB | 0.995 |
PPB | 0.86175 |
VDSS | 1.082 |
FU | 0.0460707 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.223 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.254 |
CYP2d6-inh | 0.591 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.674 |
CYP3a4-sub | 0.56 |
CL | 13.623 |
T12 | 0.013 |
hERG | 0.003 |
Ames | 0.033 |
ROA | 0.102 |
SkinSen | 0.049 |
Carcinogencity | 0.033 |
EI | 0.511 |
Respiratory | 0.977 |
NR-Aromatase | 0.715 |
Antiviral | No |
Prediction | 0.778349 |