Chemoinformaics analysis of Desulphosinigrin
Molecular Weight | 279.314 | nRot | 4 |
Heavy Atom Molecular Weight | 262.178 | nRig | 8 |
Exact Molecular Weight | 279.078 | nRing | 1 |
Solubility: LogS | -0.517 | nHRing | 1 |
Solubility: LogP | -0.76 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 36.8475 |
nHD | 5 | BPOL | 21.2505 |
QED | 0.145 |
Synth | 4.511 |
Natural Product Likeliness | 1.221 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.912 |
CACO-2 | -5.598 |
MDCK | 0.000211674 |
BBB | 0.569 |
PPB | 0.459149 |
VDSS | 0.401 |
FU | 0.487567 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.584 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.019 |
CL | 1.449 |
T12 | 0.733 |
hERG | 0.018 |
Ames | 0.336 |
ROA | 0.346 |
SkinSen | 0.042 |
Carcinogencity | 0.572 |
EI | 0.012 |
Respiratory | 0.245 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.757803 |