Chemoinformaics analysis of CROTONOSIDE
Molecular Weight | 283.244 | nRot | 2 |
Heavy Atom Molecular Weight | 270.14 | nRig | 17 |
Exact Molecular Weight | 283.092 | nRing | 3 |
Solubility: LogS | -2.207 | nHRing | 3 |
Solubility: LogP | -2.392 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 9 | APOL | 34.8783 |
nHD | 5 | BPOL | 19.6357 |
QED | 0.347 |
Synth | 4.222 |
Natural Product Likeliness | 1.126 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.875 |
HIA | 0.967 |
CACO-2 | -6.279 |
MDCK | 0.000166828 |
BBB | 0.928 |
PPB | 0.0911773 |
VDSS | 0.544 |
FU | 0.785836 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.898 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.037 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.029 |
CL | 5.518 |
T12 | 0.92 |
hERG | 0.007 |
Ames | 0.159 |
ROA | 0.668 |
SkinSen | 0.041 |
Carcinogencity | 0.517 |
EI | 0.01 |
Respiratory | 0.969 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.858186 |