Chemoinformaics analysis of 2-Ethenyl-2-methyl-5-propan-2-yloxolane
Molecular Weight | 154.253 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -2.825 | nHRing | 1 |
Solubility: LogP | 2.819 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.556 |
Synth | 3.953 |
Natural Product Likeliness | 3.13 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.288 |
MDCK | 0.0000236 |
BBB | 0.401 |
PPB | 0.826845 |
VDSS | 1.755 |
FU | 0.169593 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.693 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.666 |
CYP3a4-inh | 0.397 |
CYP3a4-sub | 0.59 |
CL | 7.445 |
T12 | 0.321 |
hERG | 0.023 |
Ames | 0.078 |
ROA | 0.04 |
SkinSen | 0.26 |
Carcinogencity | 0.137 |
EI | 0.964 |
Respiratory | 0.152 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.939817 |