Chemoinformaics analysis of Oenothein B
Molecular Weight | 1569.09 | nRot | 4 |
Heavy Atom Molecular Weight | 1520.7 | nRig | 94 |
Exact Molecular Weight | 1568.15 | nRing | 14 |
Solubility: LogS | -2.23 | nHRing | 6 |
Solubility: LogP | 2.348 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 112 | No. of Aromatic Carbocycles | 8 |
nHetero | 44 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 9 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 68 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 48 |
No. of Oxygen atom | 44 | No. of Arom Bond | 48 |
nHA | 44 | APOL | 180.854 |
nHD | 24 | BPOL | 75.9299 |
QED | 0.068 |
Synth | 8.111 |
Natural Product Likeliness | 0.733 |
NR-PPAR-gamma | 0.027 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.456 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.631 |
MDCK | 0.00000589 |
BBB | 0 |
PPB | 0.967216 |
VDSS | -0.033 |
FU | 2.65075 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.007 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.001 |
CL | 9.181 |
T12 | 0.983 |
hERG | 0.001 |
Ames | 0.031 |
ROA | 0 |
SkinSen | 0.974 |
Carcinogencity | 0.002 |
EI | 0.951 |
Respiratory | 0 |
NR-Aromatase | 0.091 |
Antiviral | Yes |
Prediction | 0.675938 |