Chemoinformaics analysis of 4-Undecanol
Molecular Weight | 172.312 | nRot | 8 |
Heavy Atom Molecular Weight | 148.12 | nRig | 0 |
Exact Molecular Weight | 172.183 | nRing | 0 |
Solubility: LogS | -3.578 | nHRing | 0 |
Solubility: LogP | 4.177 | 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 | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.175 |
nHD | 1 | BPOL | 24.077 |
QED | 0.555 |
Synth | 2.3 |
Natural Product Likeliness | 1.337 |
NR-PPAR-gamma | 0.404 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.84 |
HIA | 0.004 |
CACO-2 | -4.354 |
MDCK | 0.0000223 |
BBB | 0.868 |
PPB | 0.928728 |
VDSS | 1.194 |
FU | 0.0699867 |
CYP1A2-inh | 0.82 |
CYP1A2-sub | 0.738 |
CYP2c19-inh | 0.318 |
CYP2c19-sub | 0.536 |
CYP2c9-inh | 0.237 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.207 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.097 |
CL | 10.922 |
T12 | 0.457 |
hERG | 0.072 |
Ames | 0.006 |
ROA | 0.021 |
SkinSen | 0.865 |
Carcinogencity | 0.049 |
EI | 0.989 |
Respiratory | 0.238 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.609759 |