Chemoinformaics analysis of Scroside B
Molecular Weight | 668.645 | nRot | 13 |
Heavy Atom Molecular Weight | 628.325 | nRig | 26 |
Exact Molecular Weight | 668.232 | nRing | 4 |
Solubility: LogS | -2.478 | nHRing | 2 |
Solubility: LogP | 0.504 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 91.2737 |
nHD | 8 | BPOL | 53.1483 |
QED | 0.09 |
Synth | 4.674 |
Natural Product Likeliness | 1.55 |
NR-PPAR-gamma | 0.313 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.996 |
HIA | 0.979 |
CACO-2 | -6.54 |
MDCK | 0.000045 |
BBB | 0.082 |
PPB | 0.95892 |
VDSS | 0.372 |
FU | 0.0663487 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.163 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.343 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.043 |
CL | 1.235 |
T12 | 0.875 |
hERG | 0.446 |
Ames | 0.183 |
ROA | 0.037 |
SkinSen | 0.947 |
Carcinogencity | 0.057 |
EI | 0.02 |
Respiratory | 0.025 |
NR-Aromatase | 0.748 |
Antiviral | Yes |
Prediction | 0.852845 |