Chemoinformaics analysis of Methyl 3-methyl-2-butenoate
Molecular Weight | 114.144 | nRot | 1 |
Heavy Atom Molecular Weight | 104.064 | nRig | 2 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -1.297 | nHRing | 0 |
Solubility: LogP | 1.609 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 18.2919 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.377 |
Synth | 2.256 |
Natural Product Likeliness | 1.331 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.023 |
HIA | 0.005 |
CACO-2 | -4.204 |
MDCK | 0.0000227 |
BBB | 0.998 |
PPB | 0.252894 |
VDSS | 0.851 |
FU | 0.765531 |
CYP1A2-inh | 0.8 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.714 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.249 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.443 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.315 |
CL | 9.208 |
T12 | 0.855 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.035 |
SkinSen | 0.923 |
Carcinogencity | 0.182 |
EI | 0.957 |
Respiratory | 0.238 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.945276 |