Chemoinformaics analysis of (E)-2-Methyl-2-butenyl acetate
Molecular Weight | 128.171 | nRot | 2 |
Heavy Atom Molecular Weight | 116.075 | nRig | 2 |
Exact Molecular Weight | 128.084 | nRing | 0 |
Solubility: LogS | -1.314 | nHRing | 0 |
Solubility: LogP | 1.509 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.2955 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.416 |
Synth | 2.58 |
Natural Product Likeliness | 1.634 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.369 |
MDCK | 0.0000373 |
BBB | 0.997 |
PPB | 0.517021 |
VDSS | 0.819 |
FU | 0.705219 |
CYP1A2-inh | 0.593 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.275 |
CL | 8.669 |
T12 | 0.848 |
hERG | 0.009 |
Ames | 0.058 |
ROA | 0.023 |
SkinSen | 0.857 |
Carcinogencity | 0.159 |
EI | 0.993 |
Respiratory | 0.075 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.951486 |