Chemoinformaics analysis of Isobutanol
Molecular Weight | 74.123 | nRot | 1 |
Heavy Atom Molecular Weight | 64.043 | nRig | 0 |
Exact Molecular Weight | 74.0732 | nRing | 0 |
Solubility: LogS | -0.027 | nHRing | 0 |
Solubility: LogP | 0.709 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | 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 | 10 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.1499 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.483 |
Synth | 1.858 |
Natural Product Likeliness | 0.707 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.053 |
HIA | 0.004 |
CACO-2 | -4.168 |
MDCK | 0.000167272 |
BBB | 0.987 |
PPB | 0.200926 |
VDSS | 1.069 |
FU | 0.829585 |
CYP1A2-inh | 0.397 |
CYP1A2-sub | 0.377 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.362 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.312 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.235 |
CL | 9.625 |
T12 | 0.826 |
hERG | 0.016 |
Ames | 0.014 |
ROA | 0.213 |
SkinSen | 0.233 |
Carcinogencity | 0.097 |
EI | 0.992 |
Respiratory | 0.03 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.944376 |