Chemoinformaics analysis of SONCHUSIDE-C
Molecular Weight | 412.479 | nRot | 3 |
Heavy Atom Molecular Weight | 380.223 | nRig | 22 |
Exact Molecular Weight | 412.21 | nRing | 4 |
Solubility: LogS | -2.272 | nHRing | 2 |
Solubility: LogP | 0.269 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 62.8234 |
nHD | 4 | BPOL | 38.1786 |
QED | 0.384 |
Synth | 4.858 |
Natural Product Likeliness | 2.857 |
NR-PPAR-gamma | 0.336 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.961 |
HIA | 0.804 |
CACO-2 | -5.262 |
MDCK | 0.000184404 |
BBB | 0.194 |
PPB | 0.687782 |
VDSS | 1.309 |
FU | 0.300719 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.213 |
CL | 2.184 |
T12 | 0.09 |
hERG | 0.008 |
Ames | 0.202 |
ROA | 0.511 |
SkinSen | 0.011 |
Carcinogencity | 0.095 |
EI | 0.006 |
Respiratory | 0.042 |
NR-Aromatase | 0.67 |
Antiviral | Yes |
Prediction | 0.722963 |