Chemoinformaics analysis of 5-Isopropenyl-2-methylcyclopent-1-enecarboxaldehyde
Molecular Weight | 150.221 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.443 | nHRing | 0 |
Solubility: LogP | 2.393 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
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 | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.436 |
Synth | 3.838 |
Natural Product Likeliness | 1.75 |
NR-PPAR-gamma | 0.475 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.016 |
CACO-2 | -4.432 |
MDCK | 0.0000242 |
BBB | 0.974 |
PPB | 0.618412 |
VDSS | 1.886 |
FU | 0.239909 |
CYP1A2-inh | 0.33 |
CYP1A2-sub | 0.623 |
CYP2c19-inh | 0.25 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.463 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.376 |
CL | 4.706 |
T12 | 0.443 |
hERG | 0.006 |
Ames | 0.085 |
ROA | 0.033 |
SkinSen | 0.183 |
Carcinogencity | 0.886 |
EI | 0.847 |
Respiratory | 0.973 |
NR-Aromatase | 0.359 |
Antiviral | No |
Prediction | 0.932282 |