Chemoinformaics analysis of 2-Bromobutane
Molecular Weight | 137.02 | nRot | 1 |
Heavy Atom Molecular Weight | 127.948 | nRig | 3 |
Exact Molecular Weight | 135.989 | nRing | 0 |
Solubility: LogS | -3.542 | nHRing | 0 |
Solubility: LogP | 3.869 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | 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 | 15.7311 |
nHD | 0 | BPOL | 10.4089 |
QED | 0.407 |
Synth | 2.36 |
Natural Product Likeliness | 1.007 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.433 |
MDCK | 0.0000231 |
BBB | 0.633 |
PPB | 0.934497 |
VDSS | 1.8 |
FU | 0.0604318 |
CYP1A2-inh | 0.756 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.377 |
CYP2c19-sub | 0.495 |
CYP2c9-inh | 0.23 |
CYP2c9-sub | 0.419 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.132 |
CL | 6.648 |
T12 | 0.275 |
hERG | 0.101 |
Ames | 0.064 |
ROA | 0.039 |
SkinSen | 0.946 |
Carcinogencity | 0.338 |
EI | 0.995 |
Respiratory | 0.665 |
NR-Aromatase | 0.6 |
Antiviral | No |
Prediction | 0.954861 |