Chemoinformaics analysis of Thevetioside C
Molecular Weight | 280.32 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 280.131 | nRing | 3 |
Solubility: LogS | -2.414 | nHRing | 1 |
Solubility: LogP | 1.148 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 42.3959 |
nHD | 2 | BPOL | 23.5361 |
QED | 0.645 |
Synth | 4.914 |
Natural Product Likeliness | 2.256 |
NR-PPAR-gamma | 0.225 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.176 |
HIA | 0.01 |
CACO-2 | -4.87 |
MDCK | 0.000027 |
BBB | 0.897 |
PPB | 0.442347 |
VDSS | 0.715 |
FU | 0.70043 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.504 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.476 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.412 |
CL | 8.577 |
T12 | 0.309 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.871 |
SkinSen | 0.174 |
Carcinogencity | 0.052 |
EI | 0.047 |
Respiratory | 0.938 |
NR-Aromatase | 0.375 |
Antiviral | Yes |
Prediction | 0.732148 |