Chemoinformaics analysis of 3-Aminocyclopentanone
Molecular Weight | 99.133 | nRot | 0 |
Heavy Atom Molecular Weight | 90.061 | nRig | 6 |
Exact Molecular Weight | 99.0684 | nRing | 1 |
Solubility: LogS | 0.09 | nHRing | 0 |
Solubility: LogP | -1.218 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 16.2531 |
nHD | 1 | BPOL | 9.32686 |
QED | 0.467 |
Synth | 3.239 |
Natural Product Likeliness | 1.524 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.029 |
Pgp-sub | 0.104 |
HIA | 0.018 |
CACO-2 | -5.009 |
MDCK | 0.0000521 |
BBB | 0.171 |
PPB | 0.203716 |
VDSS | 0.799 |
FU | 0.915659 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.206 |
CL | 8.207 |
T12 | 0.756 |
hERG | 0.023 |
Ames | 0.87 |
ROA | 0.147 |
SkinSen | 0.233 |
Carcinogencity | 0.275 |
EI | 0.21 |
Respiratory | 0.281 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.940761 |