Chemoinformaics analysis of Cis-Spiroether
Molecular Weight | 202.253 | nRot | 1 |
Heavy Atom Molecular Weight | 188.141 | nRig | 12 |
Exact Molecular Weight | 202.099 | nRing | 2 |
Solubility: LogS | -2.912 | nHRing | 2 |
Solubility: LogP | 2.531 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 32.6491 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.477 |
Synth | 5.211 |
Natural Product Likeliness | 2.619 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.047 |
MDCK | 0.000065 |
BBB | 0.188 |
PPB | 0.983428 |
VDSS | 2.219 |
FU | 0.0178659 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.811 |
CYP2c19-inh | 0.843 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.893 |
CYP2c9-sub | 0.337 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.626 |
CYP3a4-inh | 0.866 |
CYP3a4-sub | 0.432 |
CL | 14.892 |
T12 | 0.235 |
hERG | 0.003 |
Ames | 0.701 |
ROA | 0.061 |
SkinSen | 0.924 |
Carcinogencity | 0.94 |
EI | 0.568 |
Respiratory | 0.769 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.587475 |