Chemoinformaics analysis of N-UNDECANE
Molecular Weight | 156.313 | nRot | 8 |
Heavy Atom Molecular Weight | 132.121 | nRig | 0 |
Exact Molecular Weight | 156.188 | nRing | 0 |
Solubility: LogS | -6.168 | nHRing | 0 |
Solubility: LogP | 6.169 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | 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 | 11 | 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 | 34.373 |
nHD | 0 | BPOL | 24.077 |
QED | 0.453 |
Synth | 1.195 |
Natural Product Likeliness | 0.222 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.471 |
MDCK | 0.0000125 |
BBB | 0.627 |
PPB | 0.975653 |
VDSS | 3.205 |
FU | 0.0221269 |
CYP1A2-inh | 0.91 |
CYP1A2-sub | 0.323 |
CYP2c19-inh | 0.583 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0.303 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.083 |
CL | 5.168 |
T12 | 0.179 |
hERG | 0.123 |
Ames | 0.008 |
ROA | 0.054 |
SkinSen | 0.918 |
Carcinogencity | 0.053 |
EI | 0.968 |
Respiratory | 0.585 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.7605 |