Chemoinformaics analysis of syncarpamide
Molecular Weight | 457.526 | nRot | 10 |
Heavy Atom Molecular Weight | 430.31 | nRig | 22 |
Exact Molecular Weight | 457.189 | nRing | 3 |
Solubility: LogS | -5.007 | nHRing | 0 |
Solubility: LogP | 4.255 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 18 |
nHA | 5 | APOL | 69.8734 |
nHD | 1 | BPOL | 34.6006 |
QED | 0.349 |
Synth | 2.762 |
Natural Product Likeliness | 0.226 |
NR-PPAR-gamma | 0.518 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.008 |
HIA | 0.152 |
CACO-2 | -4.964 |
MDCK | 0.0000165 |
BBB | 0.232 |
PPB | 0.9999 |
VDSS | 0.821 |
FU | 0.0100727 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.357 |
CYP2c19-inh | 0.952 |
CYP2c19-sub | 0.656 |
CYP2c9-inh | 0.962 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.626 |
CL | 4.609 |
T12 | 0.748 |
hERG | 0.905 |
Ames | 0.897 |
ROA | 0.029 |
SkinSen | 0.954 |
Carcinogencity | 0.106 |
EI | 0.013 |
Respiratory | 0.852 |
NR-Aromatase | 0.287 |
Antiviral | Yes |
Prediction | 0.842644 |