Chemoinformaics analysis of Scirpusin B
Molecular Weight | 486.476 | nRot | 4 |
Heavy Atom Molecular Weight | 464.3 | nRig | 29 |
Exact Molecular Weight | 486.131 | nRing | 5 |
Solubility: LogS | -3.509 | nHRing | 1 |
Solubility: LogP | 3.84 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 67.8454 |
nHD | 7 | BPOL | 23.8066 |
QED | 0.156 |
Synth | 3.743 |
Natural Product Likeliness | 1.443 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.532 |
Pgp-sub | 0.001 |
HIA | 0.315 |
CACO-2 | -6.121 |
MDCK | 0.00000621 |
BBB | 0.01 |
PPB | 0.960448 |
VDSS | 0.569 |
FU | 0.0339398 |
CYP1A2-inh | 0.575 |
CYP1A2-sub | 0.424 |
CYP2c19-inh | 0.205 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.378 |
CYP3a4-sub | 0.166 |
CL | 15.618 |
T12 | 0.796 |
hERG | 0.122 |
Ames | 0.319 |
ROA | 0.39 |
SkinSen | 0.97 |
Carcinogencity | 0.063 |
EI | 0.914 |
Respiratory | 0.071 |
NR-Aromatase | 0.929 |
Antiviral | Yes |
Prediction | 0.611164 |