Chemoinformaics analysis of
Leubethanol
Molecular Weight | 286.459 | nRot | 4 |
Heavy Atom Molecular Weight | 256.219 | nRig | 12 |
Exact Molecular Weight | 286.23 | nRing | 2 |
Solubility: LogS | -6.304 | nHRing | 0 |
Solubility: LogP | 6.737 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 54.2058 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.666 |
Synth | 3.733 |
Natural Product Likeliness | 2.36 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.61 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.655 |
MDCK | 0.0000125 |
BBB | 0.505 |
PPB | 0.997375 |
VDSS | 8.184 |
FU | 0.0287154 |
CYP1A2-inh | 0.612 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.775 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.525 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.376 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.504 |
CYP3a4-sub | 0.628 |
CL | 11.725 |
T12 | 0.078 |
hERG | 0.127 |
Ames | 0.089 |
ROA | 0.313 |
SkinSen | 0.686 |
Carcinogencity | 0.043 |
EI | 0.244 |
Respiratory | 0.736 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.816938 |