Chemoinformaics analysis of Sarothamnoside
Molecular Weight | 858.752 | nRot | 13 |
Heavy Atom Molecular Weight | 812.384 | nRig | 25 |
Exact Molecular Weight | 858.243 | nRing | 7 |
Solubility: LogS | -4.04 | nHRing | 5 |
Solubility: LogP | 1.175 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 2 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 23 | No. of Arom Bond | 17 |
nHA | 23 | APOL | 110.908 |
nHD | 13 | BPOL | 62.6395 |
QED | 0.32 |
Synth | 3.874 |
Natural Product Likeliness | 1.728 |
NR-PPAR-gamma | 0.957 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.746 |
HIA | 0.74 |
CACO-2 | -6.376 |
MDCK | 0.000033 |
BBB | 0.032 |
PPB | 0.888985 |
VDSS | 0.564 |
FU | 0.0819415 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.603 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.006 |
CL | 1.194 |
T12 | 0.715 |
hERG | 0.028 |
Ames | 0.036 |
ROA | 0.051 |
SkinSen | 0.034 |
Carcinogencity | 0.56 |
EI | 0.01 |
Respiratory | 0.06 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.69617 |