Chemoinformaics analysis of 3-Buten-2-OL
Molecular Weight | 72.107 | nRot | 1 |
Heavy Atom Molecular Weight | 64.043 | nRig | 1 |
Exact Molecular Weight | 72.0575 | nRing | 0 |
Solubility: LogS | 0.87 | nHRing | 0 |
Solubility: LogP | 0.38 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | 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 | 8 | 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 | 12.8163 |
nHD | 1 | BPOL | 8.02566 |
QED | 0.448 |
Synth | 3.337 |
Natural Product Likeliness | 1.624 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.246 |
MDCK | 0.0000302 |
BBB | 0.992 |
PPB | 0.32013 |
VDSS | 1.18 |
FU | 0.627171 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.58 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.558 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.29 |
CL | 5.735 |
T12 | 0.818 |
hERG | 0.011 |
Ames | 0.033 |
ROA | 0.763 |
SkinSen | 0.105 |
Carcinogencity | 0.046 |
EI | 0.986 |
Respiratory | 0.14 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.953861 |