Chemoinformaics analysis of ISOBUTYL-ALCOHOL
Molecular Weight | 191.485 | nRot | 1 |
Heavy Atom Molecular Weight | 182.413 | nRig | 0 |
Exact Molecular Weight | 189.972 | nRing | 0 |
Solubility: LogS | -1.817 | nHRing | 0 |
Solubility: LogP | 2.608 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 21.6931 |
nHD | 1 | BPOL | 10.5589 |
QED | 0.631 |
Synth | 3.504 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.059 |
HIA | 0.007 |
CACO-2 | -4.833 |
MDCK | 0.000792029 |
BBB | 0.997 |
PPB | 0.543709 |
VDSS | 1.31 |
FU | 0.280882 |
CYP1A2-inh | 0.148 |
CYP1A2-sub | 0.18 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.506 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.486 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.753 |
CL | 9.462 |
T12 | 0.686 |
hERG | 0.014 |
Ames | 0.376 |
ROA | 0.096 |
SkinSen | 0.167 |
Carcinogencity | 0.148 |
EI | 0.349 |
Respiratory | 0.958 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.953876 |