Chemoinformaics analysis of Oleanolic Acid 3-O-caffeate
Molecular Weight | 618.855 | nRot | 4 |
Heavy Atom Molecular Weight | 564.423 | nRig | 35 |
Exact Molecular Weight | 618.392 | nRing | 6 |
Solubility: LogS | -3.956 | nHRing | 0 |
Solubility: LogP | 7.436 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 105.949 |
nHD | 3 | BPOL | 57.6452 |
QED | 0.135 |
Synth | 4.838 |
Natural Product Likeliness | 2.81 |
NR-PPAR-gamma | 0.988 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.124 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -5.259 |
MDCK | 0.0000152 |
BBB | 0.123 |
PPB | 1.00804 |
VDSS | 0.819 |
FU | 0.0148649 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.338 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.164 |
CYP2d6-sub | 0.581 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.285 |
CL | 3.404 |
T12 | 0.039 |
hERG | 0.005 |
Ames | 0.024 |
ROA | 0.066 |
SkinSen | 0.041 |
Carcinogencity | 0.045 |
EI | 0.653 |
Respiratory | 0.95 |
NR-Aromatase | 0.821 |
Antiviral | Yes |
Prediction | 0.833916 |