Chemoinformaics analysis of 1-PENTOXYHEXANE
Molecular Weight | 172.312 | nRot | 9 |
Heavy Atom Molecular Weight | 148.12 | nRig | 1 |
Exact Molecular Weight | 172.183 | nRing | 0 |
Solubility: LogS | -2.284 | nHRing | 0 |
Solubility: LogP | 2.737 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 35.175 |
nHD | 0 | BPOL | 25.813 |
QED | 0.565 |
Synth | 1.761 |
Natural Product Likeliness | -0.27 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.246 |
MDCK | 0.000032 |
BBB | 0.989 |
PPB | 0.722929 |
VDSS | 0.729 |
FU | 0.341104 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.399 |
CYP2c19-inh | 0.439 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.222 |
CL | 11.175 |
T12 | 0.861 |
hERG | 0.01 |
Ames | 0.009 |
ROA | 0.029 |
SkinSen | 0.638 |
Carcinogencity | 0.333 |
EI | 0.984 |
Respiratory | 0.075 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.612759 |