Chemoinformaics analysis of 2,3-Epoxyhexanol
Molecular Weight | 116.16 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 3 |
Exact Molecular Weight | 116.084 | nRing | 1 |
Solubility: LogS | -0.283 | nHRing | 1 |
Solubility: LogP | 0.774 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 19.6255 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.546 |
Synth | 3.226 |
Natural Product Likeliness | 1.951 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.031 |
HIA | 0.006 |
CACO-2 | -4.272 |
MDCK | 0.000105226 |
BBB | 0.706 |
PPB | 0.269864 |
VDSS | 0.938 |
FU | 0.706716 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.824 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.511 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.224 |
CL | 9.093 |
T12 | 0.699 |
hERG | 0.014 |
Ames | 0.576 |
ROA | 0.433 |
SkinSen | 0.772 |
Carcinogencity | 0.539 |
EI | 0.972 |
Respiratory | 0.117 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.948782 |