Chemoinformaics analysis of SEDANONIC-ANHYDRIDE
Molecular Weight | 192.258 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 192.115 | nRing | 2 |
Solubility: LogS | -3.139 | nHRing | 1 |
Solubility: LogP | 4.059 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.78 |
Synth | 3.22 |
Natural Product Likeliness | 0.905 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.008 |
CACO-2 | -4.753 |
MDCK | 0.0000291 |
BBB | 0.311 |
PPB | 0.976687 |
VDSS | 4.096 |
FU | 0.0282902 |
CYP1A2-inh | 0.762 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.174 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.106 |
CL | 7.548 |
T12 | 0.822 |
hERG | 0.01 |
Ames | 0.014 |
ROA | 0.101 |
SkinSen | 0.852 |
Carcinogencity | 0.9 |
EI | 0.06 |
Respiratory | 0.9 |
NR-Aromatase | 0.884 |
Antiviral | No |
Prediction | 0.601737 |