Chemoinformaics analysis of Zeylanidine-B
Molecular Weight | 366.322 | nRot | 1 |
Heavy Atom Molecular Weight | 348.178 | nRig | 21 |
Exact Molecular Weight | 366.095 | nRing | 5 |
Solubility: LogS | -2.48 | nHRing | 4 |
Solubility: LogP | 3.333 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 17 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 47.6103 |
nHD | 1 | BPOL | 29.3417 |
QED | 0.729 |
Synth | 4.578 |
Natural Product Likeliness | 1.643 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.854 |
Pgp-sub | 0.396 |
HIA | 0.007 |
CACO-2 | -4.81 |
MDCK | 0.0000198 |
BBB | 0.995 |
PPB | 0.803969 |
VDSS | 2.517 |
FU | 0.186053 |
CYP1A2-inh | 0.561 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.416 |
CYP2c19-sub | 0.549 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.535 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.595 |
CL | 11.762 |
T12 | 0.266 |
hERG | 0.055 |
Ames | 0.08 |
ROA | 0.966 |
SkinSen | 0.115 |
Carcinogencity | 0.859 |
EI | 0.013 |
Respiratory | 0.985 |
NR-Aromatase | 0.509 |
Antiviral | Yes |
Prediction | 0.665365 |