Chemoinformaics analysis of 1-HEXENE
Molecular Weight | 84.162 | nRot | 3 |
Heavy Atom Molecular Weight | 72.066 | nRig | 1 |
Exact Molecular Weight | 84.0939 | nRing | 0 |
Solubility: LogS | -3.264 | nHRing | 0 |
Solubility: LogP | 3.278 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 18.0215 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.364 |
Synth | 2.084 |
Natural Product Likeliness | 1.397 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.226 |
MDCK | 0.0000271 |
BBB | 0.999 |
PPB | 0.840419 |
VDSS | 1.069 |
FU | 0.202533 |
CYP1A2-inh | 0.908 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.299 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.835 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.203 |
CL | 9.016 |
T12 | 0.643 |
hERG | 0.015 |
Ames | 0.023 |
ROA | 0.094 |
SkinSen | 0.868 |
Carcinogencity | 0.187 |
EI | 0.993 |
Respiratory | 0.292 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.952833 |