Chemoinformaics analysis of (E)-HEX-2-EN-1-OL
Molecular Weight | 100.161 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 54 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -2.721 | nHRing | 0 |
Solubility: LogP | 2.244 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | 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 | 6 | 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 | 18.8235 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.066 |
Synth | 6.32 |
Natural Product Likeliness | 0.595 |
NR-PPAR-gamma | 0.761 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.078 |
Pgp-sub | 0.586 |
HIA | 1 |
CACO-2 | -6.322 |
MDCK | 0.0000167 |
BBB | 0.015 |
PPB | 0.673448 |
VDSS | 0.314 |
FU | 0.225541 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.699 |
CYP3a4-sub | 0.02 |
CL | 1.064 |
T12 | 0.235 |
hERG | 0.103 |
Ames | 0.016 |
ROA | 0.832 |
SkinSen | 0.008 |
Carcinogencity | 0.005 |
EI | 0.001 |
Respiratory | 0.011 |
NR-Aromatase | 0.038 |
Antiviral | No |
Prediction | 0.956833 |