Chemoinformaics analysis of 3-METHYLBUT-3-ENYL 3-METHYLBUTANOATE
Molecular Weight | 170.252 | nRot | 5 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | 0.475 | nHRing | 0 |
Solubility: LogP | -1.148 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.618 |
Synth | 3.754 |
Natural Product Likeliness | 2.217 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.157 |
HIA | 0.728 |
CACO-2 | -5.16 |
MDCK | 0.000181833 |
BBB | 0.344 |
PPB | 0.110871 |
VDSS | 0.672 |
FU | 0.821317 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.543 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.603 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.146 |
CL | 2.175 |
T12 | 0.334 |
hERG | 0.036 |
Ames | 0.368 |
ROA | 0.106 |
SkinSen | 0.094 |
Carcinogencity | 0.046 |
EI | 0.024 |
Respiratory | 0.017 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.940017 |