Chemoinformaics analysis of CURCULIGOSIDE
Molecular Weight | 466.439 | nRot | 8 |
Heavy Atom Molecular Weight | 440.231 | nRig | 19 |
Exact Molecular Weight | 466.148 | nRing | 3 |
Solubility: LogS | -2.1 | nHRing | 1 |
Solubility: LogP | -0.072 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 62.8986 |
nHD | 5 | BPOL | 35.6314 |
QED | 0.331 |
Synth | 3.665 |
Natural Product Likeliness | 1.109 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.628 |
HIA | 0.866 |
CACO-2 | -6.336 |
MDCK | 0.0000487 |
BBB | 0.544 |
PPB | 0.470878 |
VDSS | 0.465 |
FU | 0.238342 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.622 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.61 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.102 |
CL | 6.122 |
T12 | 0.793 |
hERG | 0.094 |
Ames | 0.499 |
ROA | 0.017 |
SkinSen | 0.032 |
Carcinogencity | 0.749 |
EI | 0.016 |
Respiratory | 0.015 |
NR-Aromatase | 0.16 |
Antiviral | Yes |
Prediction | 0.834208 |