Chemoinformaics analysis of CIS-SINAPIC-ACID
Molecular Weight | 224.212 | nRot | 4 |
Heavy Atom Molecular Weight | 212.116 | nRig | 8 |
Exact Molecular Weight | 224.068 | nRing | 1 |
Solubility: LogS | -2.234 | nHRing | 0 |
Solubility: LogP | 1.572 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 30.3815 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.758 |
Synth | 1.977 |
Natural Product Likeliness | 0.76 |
NR-PPAR-gamma | 0.829 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.04 |
HIA | 0.165 |
CACO-2 | -4.962 |
MDCK | 0.0000126 |
BBB | 0.271 |
PPB | 0.88799 |
VDSS | 0.45 |
FU | 0.0938904 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.833 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.277 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.084 |
CL | 7.776 |
T12 | 0.933 |
hERG | 0.018 |
Ames | 0.016 |
ROA | 0.321 |
SkinSen | 0.949 |
Carcinogencity | 0.278 |
EI | 0.94 |
Respiratory | 0.428 |
NR-Aromatase | 0.393 |
Antiviral | No |
Prediction | 0.65034 |