Chemoinformaics analysis of 3-Methyl-3-buten-1-OL
Molecular Weight | 86.134 | nRot | 2 |
Heavy Atom Molecular Weight | 76.054 | nRig | 1 |
Exact Molecular Weight | 86.0732 | nRing | 0 |
Solubility: LogS | -0.199 | nHRing | 0 |
Solubility: LogP | 0.916 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | 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 | 10 | 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 | 15.8199 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.496 |
Synth | 2.829 |
Natural Product Likeliness | 1.508 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.225 |
MDCK | 0.0000366 |
BBB | 0.948 |
PPB | 0.304376 |
VDSS | 1.188 |
FU | 0.811893 |
CYP1A2-inh | 0.174 |
CYP1A2-sub | 0.399 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.665 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.234 |
CL | 8.806 |
T12 | 0.835 |
hERG | 0.013 |
Ames | 0.019 |
ROA | 0.013 |
SkinSen | 0.151 |
Carcinogencity | 0.779 |
EI | 0.995 |
Respiratory | 0.032 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.942376 |