Chemoinformaics analysis of C SWERTIANIN
Molecular Weight | 274.228 | nRot | 1 |
Heavy Atom Molecular Weight | 264.148 | nRig | 17 |
Exact Molecular Weight | 274.048 | nRing | 3 |
Solubility: LogS | -3.329 | nHRing | 1 |
Solubility: LogP | 2.6 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 34.8599 |
nHD | 3 | BPOL | 14.3721 |
QED | 0.464 |
Synth | 2.446 |
Natural Product Likeliness | 1.441 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.205 |
HIA | 0.033 |
CACO-2 | -5.015 |
MDCK | 0.00000739 |
BBB | 0.006 |
PPB | 0.936898 |
VDSS | 0.738 |
FU | 0.123621 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.646 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.625 |
CYP2d6-sub | 0.65 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.105 |
CL | 4.335 |
T12 | 0.83 |
hERG | 0.008 |
Ames | 0.664 |
ROA | 0.071 |
SkinSen | 0.925 |
Carcinogencity | 0.08 |
EI | 0.962 |
Respiratory | 0.177 |
NR-Aromatase | 0.5 |
Antiviral | Yes |
Prediction | 0.667057 |