Chemoinformaics analysis of Sammangaoside B
Molecular Weight | 390.473 | nRot | 6 |
Heavy Atom Molecular Weight | 356.201 | nRig | 14 |
Exact Molecular Weight | 390.225 | nRing | 3 |
Solubility: LogS | -2.135 | nHRing | 2 |
Solubility: LogP | 0.936 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 60.817 |
nHD | 5 | BPOL | 39.317 |
QED | 0.39 |
Synth | 4.969 |
Natural Product Likeliness | 2.752 |
NR-PPAR-gamma | 0.217 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.993 |
HIA | 0.296 |
CACO-2 | -5.672 |
MDCK | 0.000155406 |
BBB | 0.134 |
PPB | 0.335001 |
VDSS | 0.529 |
FU | 0.466646 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.857 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.16 |
CL | 2.483 |
T12 | 0.755 |
hERG | 0.03 |
Ames | 0.409 |
ROA | 0.016 |
SkinSen | 0.33 |
Carcinogencity | 0.452 |
EI | 0.05 |
Respiratory | 0.131 |
NR-Aromatase | 0.687 |
Antiviral | Yes |
Prediction | 0.787937 |