Chemoinformaics analysis of Thevetioside A
Molecular Weight | 886.941 | nRot | 10 |
Heavy Atom Molecular Weight | 828.477 | nRig | 18 |
Exact Molecular Weight | 886.362 | nRing | 8 |
Solubility: LogS | -4.985 | nHRing | 4 |
Solubility: LogP | 4.698 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 121 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 45 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 18 | No. of Arom Bond | 5 |
nHA | 18 | APOL | 128.26 |
nHD | 2 | BPOL | 80.754 |
QED | 0.643 |
Synth | 4.492 |
Natural Product Likeliness | 2.993 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.898 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.819 |
MDCK | 0.0000134 |
BBB | 0.874 |
PPB | 0.89967 |
VDSS | 1.158 |
FU | 0.141657 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.759 |
CYP2c19-inh | 0.241 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.367 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.794 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.508 |
CL | 11.479 |
T12 | 0.142 |
hERG | 0.006 |
Ames | 0.024 |
ROA | 0.32 |
SkinSen | 0.071 |
Carcinogencity | 0.03 |
EI | 0.579 |
Respiratory | 0.975 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.853855 |