Chemoinformaics analysis of Cynauricuoside C
Molecular Weight | 1391.6 | nRot | 22 |
Heavy Atom Molecular Weight | 1280.72 | nRig | 59 |
Exact Molecular Weight | 1390.71 | nRing | 10 |
Solubility: LogS | -3.893 | nHRing | 6 |
Solubility: LogP | 2.62 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 207 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 97 | No. of Aromatic Carbocycles | 0 |
nHetero | 29 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 68 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 210.165 |
nHD | 10 | BPOL | 141.601 |
QED | 0.041 |
Synth | 7.911 |
Natural Product Likeliness | 1.788 |
NR-PPAR-gamma | 0.98 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 0.386 |
CACO-2 | -5.99 |
MDCK | 0.00106522 |
BBB | 0.088 |
PPB | 0.523346 |
VDSS | -0.018 |
FU | 0.164429 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.992 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.441 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.017 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.931 |
CL | 0.225 |
T12 | 0.467 |
hERG | 0.582 |
Ames | 0.113 |
ROA | 0.575 |
SkinSen | 0.704 |
Carcinogencity | 0.748 |
EI | 0.004 |
Respiratory | 0.967 |
NR-Aromatase | 0.987 |
Antiviral | Yes |
Prediction | 0.847725 |