Chemoinformaics analysis of Spiro-ether
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 218.167 | nRing | 3 |
Solubility: LogS | -4.619 | nHRing | 0 |
Solubility: LogP | 3.655 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.605 |
Synth | 4.641 |
Natural Product Likeliness | 2.033 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.092 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.647 |
MDCK | 0.0000181 |
BBB | 0.088 |
PPB | 0.935961 |
VDSS | 0.965 |
FU | 0.0981727 |
CYP1A2-inh | 0.431 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.632 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.416 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.246 |
CYP3a4-sub | 0.71 |
CL | 15.361 |
T12 | 0.13 |
hERG | 0.018 |
Ames | 0.081 |
ROA | 0.114 |
SkinSen | 0.121 |
Carcinogencity | 0.079 |
EI | 0.046 |
Respiratory | 0.932 |
NR-Aromatase | 0.595 |
Antiviral | Yes |
Prediction | 0.842431 |