Chemoinformaics analysis of 2-Methyl-2-butene
Molecular Weight | 70.135 | nRot | 0 |
Heavy Atom Molecular Weight | 60.055 | nRig | 1 |
Exact Molecular Weight | 70.0782 | nRing | 0 |
Solubility: LogS | -2.554 | nHRing | 0 |
Solubility: LogP | 2.968 | 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 | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 15.0179 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.382 |
Synth | 2.437 |
Natural Product Likeliness | 1.406 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.248 |
MDCK | 0.000024 |
BBB | 0.984 |
PPB | 0.828319 |
VDSS | 2.361 |
FU | 0.177608 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.632 |
CYP2c19-inh | 0.206 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.325 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.243 |
CL | 13.536 |
T12 | 0.673 |
hERG | 0.015 |
Ames | 0.011 |
ROA | 0.022 |
SkinSen | 0.405 |
Carcinogencity | 0.066 |
EI | 0.994 |
Respiratory | 0.101 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.948376 |