Chemoinformaics analysis of Isobutyl methacrylate
Molecular Weight | 142.198 | nRot | 3 |
Heavy Atom Molecular Weight | 128.086 | nRig | 2 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -2.15 | nHRing | 0 |
Solubility: LogP | 2.681 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.2991 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.443 |
Synth | 2.192 |
Natural Product Likeliness | 0.464 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.283 |
MDCK | 0.0000356 |
BBB | 0.782 |
PPB | 0.677994 |
VDSS | 1.151 |
FU | 0.458635 |
CYP1A2-inh | 0.869 |
CYP1A2-sub | 0.679 |
CYP2c19-inh | 0.486 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.522 |
CYP2c9-sub | 0.327 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.252 |
CL | 10.445 |
T12 | 0.783 |
hERG | 0.015 |
Ames | 0.035 |
ROA | 0.118 |
SkinSen | 0.86 |
Carcinogencity | 0.104 |
EI | 0.994 |
Respiratory | 0.346 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.949314 |