Chemoinformaics analysis of Oleanonic aldehyde
Molecular Weight | 274.316 | nRot | 5 |
Heavy Atom Molecular Weight | 256.172 | nRig | 12 |
Exact Molecular Weight | 274.121 | nRing | 2 |
Solubility: LogS | -3.742 | nHRing | 0 |
Solubility: LogP | 2.823 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 41.9303 |
nHD | 2 | BPOL | 21.5297 |
QED | 0.88 |
Synth | 1.921 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.901 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.09 |
HIA | 0.005 |
CACO-2 | -4.735 |
MDCK | 0.0000169 |
BBB | 0.049 |
PPB | 0.972163 |
VDSS | 1.047 |
FU | 0.0241735 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.918 |
CYP2c19-sub | 0.512 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.881 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.729 |
CYP3a4-sub | 0.421 |
CL | 13.123 |
T12 | 0.918 |
hERG | 0.102 |
Ames | 0.018 |
ROA | 0.03 |
SkinSen | 0.952 |
Carcinogencity | 0.065 |
EI | 0.932 |
Respiratory | 0.18 |
NR-Aromatase | 0.497 |
Antiviral | No |
Prediction | 0.718307 |