Chemoinformaics analysis of 2-Hydroxydodecyl methacrylate
Molecular Weight | 270.413 | nRot | 12 |
Heavy Atom Molecular Weight | 240.173 | nRig | 0 |
Exact Molecular Weight | 270.219 | nRing | 0 |
Solubility: LogS | -5.426 | nHRing | 0 |
Solubility: LogP | 5.033 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 49.1298 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.562 |
Synth | 2.933 |
Natural Product Likeliness | 1.02 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.368 |
MDCK | 0.0000162 |
BBB | 0.743 |
PPB | 0.952897 |
VDSS | 2.214 |
FU | 0.0376278 |
CYP1A2-inh | 0.896 |
CYP1A2-sub | 0.642 |
CYP2c19-inh | 0.444 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.774 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.219 |
CL | 11.879 |
T12 | 0.209 |
hERG | 0.013 |
Ames | 0.003 |
ROA | 0.029 |
SkinSen | 0.461 |
Carcinogencity | 0.051 |
EI | 0.985 |
Respiratory | 0.18 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.701031 |