Chemoinformaics analysis of SATIVOSIDE-R-1
Molecular Weight | 1377.48 | nRot | 21 |
Heavy Atom Molecular Weight | 1272.65 | nRig | 60 |
Exact Molecular Weight | 1376.65 | nRing | 11 |
Solubility: LogS | 0.215 | nHRing | 7 |
Solubility: LogP | -3.762 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 199 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 95 | No. of Aromatic Carbocycles | 0 |
nHetero | 33 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 62 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 33 | No. of Arom Bond | 0 |
nHA | 33 | APOL | 199.352 |
nHD | 20 | BPOL | 126.902 |
QED | 0.047 |
Synth | 7.706 |
Natural Product Likeliness | 1.599 |
NR-PPAR-gamma | 0.321 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0.134 |
HIA | 1 |
CACO-2 | -6.389 |
MDCK | 0.00372271 |
BBB | 0.211 |
PPB | 0.216902 |
VDSS | -0.894 |
FU | 0.138632 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -0.676 |
T12 | 0.029 |
hERG | 0.022 |
Ames | 0.036 |
ROA | 0.73 |
SkinSen | 0 |
Carcinogencity | 0.01 |
EI | 0.001 |
Respiratory | 0.001 |
NR-Aromatase | 0.689 |
Antiviral | Yes |
Prediction | 0.859238 |