Chemoinformaics analysis of Undec-5-en-2-one
Molecular Weight | 168.28 | nRot | 7 |
Heavy Atom Molecular Weight | 148.12 | nRig | 2 |
Exact Molecular Weight | 168.151 | nRing | 0 |
Solubility: LogS | -3.762 | nHRing | 0 |
Solubility: LogP | 3.028 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 32.5079 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.42 |
Synth | 2.212 |
Natural Product Likeliness | 1.616 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.061 |
Pgp-sub | 0.004 |
HIA | 0.011 |
CACO-2 | -4.461 |
MDCK | 0.0000237 |
BBB | 0.818 |
PPB | 0.963372 |
VDSS | 1.328 |
FU | 0.0359864 |
CYP1A2-inh | 0.833 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.384 |
CYP2c19-sub | 0.527 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.129 |
CL | 4.175 |
T12 | 0.864 |
hERG | 0.04 |
Ames | 0.003 |
ROA | 0.016 |
SkinSen | 0.799 |
Carcinogencity | 0.052 |
EI | 0.963 |
Respiratory | 0.044 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.813191 |