Chemoinformaics analysis of Hex-2-en-3-ol
Molecular Weight | 100.161 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 0 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -6.898 | nHRing | 0 |
Solubility: LogP | 8.617 | 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 | 0.269 |
Synth | 1.49 |
Natural Product Likeliness | 0.357 |
NR-PPAR-gamma | 0.342 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.934 |
MDCK | 0.0000102 |
BBB | 0.031 |
PPB | 0.975819 |
VDSS | 3.358 |
FU | 0.0143505 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.249 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.027 |
CL | 5.252 |
T12 | 0.073 |
hERG | 0.305 |
Ames | 0.006 |
ROA | 0.013 |
SkinSen | 0.964 |
Carcinogencity | 0.032 |
EI | 0.921 |
Respiratory | 0.482 |
NR-Aromatase | 0.173 |
Antiviral | No |
Prediction | 0.956833 |