Chemoinformaics analysis of 2-Butene
Molecular Weight | 56.108 | nRot | 0 |
Heavy Atom Molecular Weight | 48.044 | nRig | 1 |
Exact Molecular Weight | 56.0626 | nRing | 0 |
Solubility: LogS | -1.855 | nHRing | 0 |
Solubility: LogP | 1.761 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 4 | 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 | 12.0143 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.37 |
Synth | 3.119 |
Natural Product Likeliness | 0.723 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.147 |
MDCK | 0.0000374 |
BBB | 0.994 |
PPB | 0.952601 |
VDSS | 3.062 |
FU | 0.111318 |
CYP1A2-inh | 0.772 |
CYP1A2-sub | 0.759 |
CYP2c19-inh | 0.116 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.575 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.542 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.221 |
CL | 9.3 |
T12 | 0.687 |
hERG | 0.01 |
Ames | 0.032 |
ROA | 0.015 |
SkinSen | 0.445 |
Carcinogencity | 0.071 |
EI | 0.996 |
Respiratory | 0.144 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.957861 |