Chemoinformaics analysis of Koelzioside
Molecular Weight | 810.802 | nRot | 13 |
Heavy Atom Molecular Weight | 764.434 | nRig | 41 |
Exact Molecular Weight | 810.273 | nRing | 7 |
Solubility: LogS | -4.283 | nHRing | 4 |
Solubility: LogP | 1.561 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 17 | No. of Arom Bond | 12 |
nHA | 17 | APOL | 112.776 |
nHD | 5 | BPOL | 64.3755 |
QED | 0.079 |
Synth | 5.671 |
Natural Product Likeliness | 2.012 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.989 |
HIA | 0.987 |
CACO-2 | -5.739 |
MDCK | 0.000135529 |
BBB | 0.044 |
PPB | 0.743891 |
VDSS | 0.61 |
FU | 0.127397 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.246 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.544 |
CYP3a4-sub | 0.167 |
CL | 1.073 |
T12 | 0.079 |
hERG | 0.053 |
Ames | 0.109 |
ROA | 0.971 |
SkinSen | 0.082 |
Carcinogencity | 0.179 |
EI | 0.004 |
Respiratory | 0.047 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.807129 |