Chemoinformaics analysis of Guayewuanine B
Molecular Weight | 659.773 | nRot | 10 |
Heavy Atom Molecular Weight | 610.381 | nRig | 32 |
Exact Molecular Weight | 659.331 | nRing | 7 |
Solubility: LogS | -3.94 | nHRing | 1 |
Solubility: LogP | 1.685 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 101.045 |
nHD | 2 | BPOL | 64.7551 |
QED | 0.353 |
Synth | 7.194 |
Natural Product Likeliness | 2.82 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.727 |
HIA | 0.917 |
CACO-2 | -5.251 |
MDCK | 0.0000753 |
BBB | 0.079 |
PPB | 0.196969 |
VDSS | 0.921 |
FU | 0.531272 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.275 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.604 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.522 |
CL | 9.394 |
T12 | 0.01 |
hERG | 0.456 |
Ames | 0.054 |
ROA | 0.936 |
SkinSen | 0.013 |
Carcinogencity | 0.011 |
EI | 0.003 |
Respiratory | 0.975 |
NR-Aromatase | 0.106 |
Antiviral | Yes |
Prediction | 0.898762 |