Chemoinformaics analysis of Sinapine (thiocyanate)
Molecular Weight | 368.455 | nRot | 7 |
Heavy Atom Molecular Weight | 344.263 | nRig | 8 |
Exact Molecular Weight | 368.141 | nRing | 1 |
Solubility: LogS | 0.509 | nHRing | 0 |
Solubility: LogP | -0.198 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 53.503 |
nHD | 1 | BPOL | 34.233 |
QED | 0.471 |
Synth | 2.462 |
Natural Product Likeliness | 0.857 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.733 |
HIA | 0.864 |
CACO-2 | -5.649 |
MDCK | 0.0000215 |
BBB | 0.277 |
PPB | 0.253076 |
VDSS | 1.285 |
FU | 0.598062 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.374 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.925 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.152 |
CL | 4.766 |
T12 | 0.963 |
hERG | 0.029 |
Ames | 0.006 |
ROA | 0.09 |
SkinSen | 0.162 |
Carcinogencity | 0.036 |
EI | 0.018 |
Respiratory | 0.839 |
NR-Aromatase | 0.133 |
Antiviral | Yes |
Prediction | 0.580949 |