Chemoinformaics analysis of 3-Decen-2-one
Molecular Weight | 154.253 | nRot | 6 |
Heavy Atom Molecular Weight | 136.109 | nRig | 2 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -2.594 | nHRing | 0 |
Solubility: LogP | 3.108 | No. of Aliphatic Rings | 0 |
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 | 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 | 18 | 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 | 29.5043 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.424 |
Synth | 2.376 |
Natural Product Likeliness | 1.555 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.009 |
HIA | 0.007 |
CACO-2 | -4.347 |
MDCK | 0.0000262 |
BBB | 0.994 |
PPB | 0.898597 |
VDSS | 0.606 |
FU | 0.144934 |
CYP1A2-inh | 0.894 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.433 |
CYP2c19-sub | 0.478 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.695 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.14 |
CL | 9.017 |
T12 | 0.765 |
hERG | 0.024 |
Ames | 0.007 |
ROA | 0.02 |
SkinSen | 0.872 |
Carcinogencity | 0.524 |
EI | 0.987 |
Respiratory | 0.032 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.94298 |