Chemoinformaics analysis of (+)-Catechin-3-O-Alpha-L-Rhamnopyranoside
Molecular Weight | 436.413 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 23 |
Exact Molecular Weight | 436.137 | nRing | 4 |
Solubility: LogS | -3.353 | nHRing | 2 |
Solubility: LogP | 0.133 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 59.093 |
nHD | 7 | BPOL | 29.285 |
QED | 0.334 |
Synth | 4.307 |
Natural Product Likeliness | 2.43 |
NR-PPAR-gamma | 0.795 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.074 |
HIA | 0.764 |
CACO-2 | -6.41 |
MDCK | 0.000006 |
BBB | 0.071 |
PPB | 0.915053 |
VDSS | 0.65 |
FU | 0.115618 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.125 |
CL | 8.131 |
T12 | 0.627 |
hERG | 0.012 |
Ames | 0.614 |
ROA | 0.221 |
SkinSen | 0.705 |
Carcinogencity | 0.15 |
EI | 0.094 |
Respiratory | 0.048 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.770609 |