Chemoinformaics analysis of swartziatrioside
Molecular Weight | 913.108 | nRot | 9 |
Heavy Atom Molecular Weight | 836.5 | nRig | 45 |
Exact Molecular Weight | 912.508 | nRing | 8 |
Solubility: LogS | -3.207 | nHRing | 3 |
Solubility: LogP | 2.888 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 142.8 |
nHD | 10 | BPOL | 87.5277 |
QED | 0.116 |
Synth | 6.192 |
Natural Product Likeliness | 2.51 |
NR-PPAR-gamma | 0.165 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.934 |
Pgp-sub | 0.009 |
HIA | 0.935 |
CACO-2 | -6.05 |
MDCK | 0.000028 |
BBB | 0.046 |
PPB | 0.806693 |
VDSS | 0.218 |
FU | 0.125999 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.016 |
CL | 0.626 |
T12 | 0.649 |
hERG | 0.023 |
Ames | 0.106 |
ROA | 0.103 |
SkinSen | 0.032 |
Carcinogencity | 0.025 |
EI | 0.008 |
Respiratory | 0.953 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.857827 |