Chemoinformaics analysis of catunaroside C
Molecular Weight | 1105.28 | nRot | 11 |
Heavy Atom Molecular Weight | 1016.57 | nRig | 51 |
Exact Molecular Weight | 1104.57 | nRing | 9 |
Solubility: LogS | -2.947 | nHRing | 4 |
Solubility: LogP | 2.088 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 167.304 |
nHD | 14 | BPOL | 103.038 |
QED | 0.06 |
Synth | 6.841 |
Natural Product Likeliness | 2.069 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.738 |
Pgp-sub | 0.148 |
HIA | 0.992 |
CACO-2 | -6.218 |
MDCK | 0.000263767 |
BBB | 0.052 |
PPB | 0.694731 |
VDSS | -0.01 |
FU | 0.150831 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.004 |
CL | 0.254 |
T12 | 0.69 |
hERG | 0.066 |
Ames | 0.076 |
ROA | 0.093 |
SkinSen | 0.029 |
Carcinogencity | 0.007 |
EI | 0.005 |
Respiratory | 0.245 |
NR-Aromatase | 0.727 |
Antiviral | Yes |
Prediction | 0.825436 |