Chemoinformaics analysis of Withacoagin
Molecular Weight | 454.607 | nRot | 2 |
Heavy Atom Molecular Weight | 416.303 | nRig | 28 |
Exact Molecular Weight | 454.272 | nRing | 5 |
Solubility: LogS | -4.482 | nHRing | 1 |
Solubility: LogP | 3.729 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 76.1081 |
nHD | 2 | BPOL | 41.5939 |
QED | 0.481 |
Synth | 5.453 |
Natural Product Likeliness | 2.9 |
NR-PPAR-gamma | 0.177 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.738 |
Pgp-sub | 0.004 |
HIA | 0.042 |
CACO-2 | -4.675 |
MDCK | 0.0000162 |
BBB | 0.997 |
PPB | 0.890982 |
VDSS | 1.039 |
FU | 0.10697 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.61 |
CYP2c19-inh | 0.357 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.325 |
CYP2c9-sub | 0.248 |
CYP2d6-inh | 0.125 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.85 |
CYP3a4-sub | 0.842 |
CL | 7.511 |
T12 | 0.092 |
hERG | 0.011 |
Ames | 0.011 |
ROA | 0.871 |
SkinSen | 0.021 |
Carcinogencity | 0.292 |
EI | 0.01 |
Respiratory | 0.906 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.746548 |