Chemoinformaics analysis of 4-HEXEN-1-OL, (4Z)-
Molecular Weight | 100.161 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 1 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -0.696 | nHRing | 0 |
Solubility: LogP | 1.453 | 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 | 0.419 |
Synth | 2.613 |
Natural Product Likeliness | 2.42 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.089 |
HIA | 0.005 |
CACO-2 | -4.148 |
MDCK | 0.0000468 |
BBB | 0.962 |
PPB | 0.322166 |
VDSS | 0.885 |
FU | 0.707816 |
CYP1A2-inh | 0.372 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.536 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.592 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.192 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.167 |
CL | 10.221 |
T12 | 0.836 |
hERG | 0.009 |
Ames | 0.029 |
ROA | 0.028 |
SkinSen | 0.617 |
Carcinogencity | 0.242 |
EI | 0.994 |
Respiratory | 0.041 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.956833 |