Chemoinformaics analysis of Sinigrin
Molecular Weight | 397.468 | nRot | 6 |
Heavy Atom Molecular Weight | 381.34 | nRig | 1 |
Exact Molecular Weight | 396.99 | nRing | 1 |
Solubility: LogS | -4.18 | nHRing | 1 |
Solubility: LogP | 4.249 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 9 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 84.5467 |
nHD | 4 | BPOL | 29.5073 |
QED | 0.465 |
Synth | 2.43 |
Natural Product Likeliness | 0.703 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.296 |
MDCK | 0.000024 |
BBB | 0.792 |
PPB | 0.799519 |
VDSS | 1.083 |
FU | 0.153335 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.529 |
CYP2c19-inh | 0.763 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.736 |
CYP2c9-sub | 0.527 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.294 |
CL | 10.61 |
T12 | 0.28 |
hERG | 0.043 |
Ames | 0.006 |
ROA | 0.063 |
SkinSen | 0.696 |
Carcinogencity | 0.124 |
EI | 0.979 |
Respiratory | 0.513 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.710237 |