Chemoinformaics analysis of Methyl 3-butenoate
Molecular Weight | 100.117 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 100.052 | nRing | 0 |
Solubility: LogS | -0.836 | nHRing | 0 |
Solubility: LogP | 1.095 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.2883 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.359 |
Synth | 2.385 |
Natural Product Likeliness | 1.223 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.233 |
MDCK | 0.0000269 |
BBB | 1 |
PPB | 0.251403 |
VDSS | 0.796 |
FU | 0.760172 |
CYP1A2-inh | 0.746 |
CYP1A2-sub | 0.708 |
CYP2c19-inh | 0.212 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.428 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.601 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.295 |
CL | 9.118 |
T12 | 0.871 |
hERG | 0.015 |
Ames | 0.037 |
ROA | 0.295 |
SkinSen | 0.94 |
Carcinogencity | 0.428 |
EI | 0.95 |
Respiratory | 0.735 |
NR-Aromatase | 0.054 |
Antiviral | No |
Prediction | 0.944861 |