Chemoinformaics analysis of 9-Methyl-1-undecene
Molecular Weight | 168.324 | nRot | 8 |
Heavy Atom Molecular Weight | 144.132 | nRig | 1 |
Exact Molecular Weight | 168.188 | nRing | 0 |
Solubility: LogS | -5.818 | nHRing | 0 |
Solubility: LogP | 5.932 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 36.043 |
nHD | 0 | BPOL | 24.077 |
QED | 0.368 |
Synth | 2.564 |
Natural Product Likeliness | 1.452 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.431 |
MDCK | 0.0000143 |
BBB | 0.943 |
PPB | 0.970158 |
VDSS | 1.184 |
FU | 0.0316782 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.437 |
CYP2c19-inh | 0.595 |
CYP2c19-sub | 0.47 |
CYP2c9-inh | 0.501 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.174 |
CYP2d6-sub | 0.368 |
CYP3a4-inh | 0.514 |
CYP3a4-sub | 0.151 |
CL | 6.167 |
T12 | 0.172 |
hERG | 0.027 |
Ames | 0.012 |
ROA | 0.03 |
SkinSen | 0.947 |
Carcinogencity | 0.1 |
EI | 0.985 |
Respiratory | 0.314 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.650786 |