Chemoinformaics analysis of Undecyl acetate
Molecular Weight | 214.349 | nRot | 10 |
Heavy Atom Molecular Weight | 188.141 | nRig | 1 |
Exact Molecular Weight | 214.193 | nRing | 0 |
Solubility: LogS | -4.885 | nHRing | 0 |
Solubility: LogP | 5.234 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 40.6506 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.404 |
Synth | 1.71 |
Natural Product Likeliness | 0.497 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.09 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.61 |
MDCK | 0.0000231 |
BBB | 0.881 |
PPB | 0.94562 |
VDSS | 1.115 |
FU | 0.0672066 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.223 |
CYP2c19-inh | 0.676 |
CYP2c19-sub | 0.115 |
CYP2c9-inh | 0.378 |
CYP2c9-sub | 0.796 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.207 |
CYP3a4-sub | 0.112 |
CL | 3.346 |
T12 | 0.356 |
hERG | 0.147 |
Ames | 0.007 |
ROA | 0.027 |
SkinSen | 0.938 |
Carcinogencity | 0.102 |
EI | 0.986 |
Respiratory | 0.579 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.798922 |