Chemoinformaics analysis of 2-(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate
Molecular Weight | 212.289 | nRot | 2 |
Heavy Atom Molecular Weight | 192.129 | nRig | 20 |
Exact Molecular Weight | 212.141 | nRing | 2 |
Solubility: LogS | -6.601 | nHRing | 1 |
Solubility: LogP | 6.226 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 35.7819 |
nHD | 0 | BPOL | 24.4041 |
QED | 0.476 |
Synth | 5.343 |
Natural Product Likeliness | 3.206 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.865 |
MDCK | 0.000011 |
BBB | 0.785 |
PPB | 0.947201 |
VDSS | 1.332 |
FU | 0.0300699 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.412 |
CYP2c19-inh | 0.145 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.6 |
CYP2d6-inh | 0.157 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.236 |
CL | 9.155 |
T12 | 0.034 |
hERG | 0.008 |
Ames | 0.013 |
ROA | 0.062 |
SkinSen | 0.033 |
Carcinogencity | 0.038 |
EI | 0.739 |
Respiratory | 0.916 |
NR-Aromatase | 0.263 |
Antiviral | Yes |
Prediction | 0.663025 |