Chemoinformaics analysis of 3-METHYL-1-BUTANOL
Molecular Weight | 88.15 | nRot | 2 |
Heavy Atom Molecular Weight | 76.054 | nRig | 0 |
Exact Molecular Weight | 88.0888 | nRing | 0 |
Solubility: LogS | -0.578 | nHRing | 0 |
Solubility: LogP | 1.235 | 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 | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 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 | 17.1535 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.534 |
Synth | 2.157 |
Natural Product Likeliness | 1.025 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.059 |
HIA | 0.004 |
CACO-2 | -4.1 |
MDCK | 0.0000465 |
BBB | 0.979 |
PPB | 0.239406 |
VDSS | 1.128 |
FU | 0.683417 |
CYP1A2-inh | 0.424 |
CYP1A2-sub | 0.441 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.804 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.212 |
CL | 9.289 |
T12 | 0.802 |
hERG | 0.017 |
Ames | 0.009 |
ROA | 0.064 |
SkinSen | 0.238 |
Carcinogencity | 0.135 |
EI | 0.994 |
Respiratory | 0.033 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.945833 |