Chemoinformaics analysis of ESCULENTOSIDE S
Molecular Weight | 826.974 | nRot | 7 |
Heavy Atom Molecular Weight | 760.446 | nRig | 40 |
Exact Molecular Weight | 826.435 | nRing | 7 |
Solubility: LogS | -2.494 | nHRing | 2 |
Solubility: LogP | 0.65 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 126.98 |
nHD | 9 | BPOL | 76.6277 |
QED | 0.093 |
Synth | 6.06 |
Natural Product Likeliness | 2.616 |
NR-PPAR-gamma | 0.7 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.564 |
Pgp-sub | 0.032 |
HIA | 0.978 |
CACO-2 | -5.703 |
MDCK | 0.00013214 |
BBB | 0.116 |
PPB | 0.723496 |
VDSS | 0.353 |
FU | 0.190465 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.633 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.048 |
CL | 0.944 |
T12 | 0.047 |
hERG | 0.004 |
Ames | 0.104 |
ROA | 0.219 |
SkinSen | 0 |
Carcinogencity | 0.048 |
EI | 0.002 |
Respiratory | 0.026 |
NR-Aromatase | 0.777 |
Antiviral | Yes |
Prediction | 0.838717 |