Chemoinformaics analysis of Wilfoside C1G
Molecular Weight | 1229.46 | nRot | 19 |
Heavy Atom Molecular Weight | 1128.66 | nRig | 53 |
Exact Molecular Weight | 1228.66 | nRing | 9 |
Solubility: LogS | -4.392 | nHRing | 5 |
Solubility: LogP | 3.504 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 186 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 86 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 62 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 189.467 |
nHD | 7 | BPOL | 128.097 |
QED | 0.056 |
Synth | 7.431 |
Natural Product Likeliness | 1.937 |
NR-PPAR-gamma | 0.979 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 1 |
HIA | 0.03 |
CACO-2 | -5.487 |
MDCK | 0.000414387 |
BBB | 0.006 |
PPB | 0.658609 |
VDSS | 0.307 |
FU | 0.117465 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.991 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.282 |
CYP3a4-sub | 0.939 |
CL | 1.207 |
T12 | 0.239 |
hERG | 0.694 |
Ames | 0.294 |
ROA | 0.671 |
SkinSen | 0.877 |
Carcinogencity | 0.748 |
EI | 0.005 |
Respiratory | 0.947 |
NR-Aromatase | 0.988 |
Antiviral | Yes |
Prediction | 0.893871 |