Chemoinformaics analysis of 1-Octen-3-one
Molecular Weight | 126.199 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 31 |
Exact Molecular Weight | 126.104 | nRing | 0 |
Solubility: LogS | -4.324 | nHRing | 0 |
Solubility: LogP | 2.208 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | 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 | 8 | 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 | 23.4971 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.306 |
Synth | 7.104 |
Natural Product Likeliness | 2.924 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.962 |
Pgp-sub | 0.943 |
HIA | 0.064 |
CACO-2 | -5.26 |
MDCK | 0.0000595 |
BBB | 0.227 |
PPB | 0.225408 |
VDSS | 1.85 |
FU | 0.514653 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.813 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.272 |
CYP3a4-sub | 0.597 |
CL | 8.126 |
T12 | 0.006 |
hERG | 0.237 |
Ames | 0.152 |
ROA | 0.62 |
SkinSen | 0.032 |
Carcinogencity | 0.012 |
EI | 0.005 |
Respiratory | 0.959 |
NR-Aromatase | 0.818 |
Antiviral | No |
Prediction | 0.95389 |