Chemoinformaics analysis of Butin
Molecular Weight | 272.256 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 18 |
Exact Molecular Weight | 272.068 | nRing | 3 |
Solubility: LogS | -3.8 | nHRing | 1 |
Solubility: LogP | 2.19 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 37.0615 |
nHD | 3 | BPOL | 14.6425 |
QED | 0.694 |
Synth | 2.835 |
Natural Product Likeliness | 1.632 |
NR-PPAR-gamma | 0.837 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.032 |
CACO-2 | -4.788 |
MDCK | 0.00000738 |
BBB | 0.043 |
PPB | 0.921723 |
VDSS | 0.461 |
FU | 0.0647254 |
CYP1A2-inh | 0.791 |
CYP1A2-sub | 0.262 |
CYP2c19-inh | 0.707 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.783 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.582 |
CYP2d6-sub | 0.77 |
CYP3a4-inh | 0.787 |
CYP3a4-sub | 0.177 |
CL | 19.988 |
T12 | 0.871 |
hERG | 0.023 |
Ames | 0.519 |
ROA | 0.626 |
SkinSen | 0.934 |
Carcinogencity | 0.719 |
EI | 0.938 |
Respiratory | 0.187 |
NR-Aromatase | 0.317 |
Antiviral | Yes |
Prediction | 0.709054 |