Chemoinformaics analysis of 1,6-DIACETOXYHEXANE
Molecular Weight | 202.25 | nRot | 7 |
Heavy Atom Molecular Weight | 184.106 | nRig | 2 |
Exact Molecular Weight | 202.121 | nRing | 0 |
Solubility: LogS | -1.577 | nHRing | 0 |
Solubility: LogP | 1.776 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 31.9103 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.465 |
Synth | 1.88 |
Natural Product Likeliness | 0.443 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.149 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.581 |
MDCK | 0.0000389 |
BBB | 0.969 |
PPB | 0.39859 |
VDSS | 0.885 |
FU | 0.738805 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.515 |
CYP2c19-sub | 0.168 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.254 |
CL | 4.221 |
T12 | 0.74 |
hERG | 0.054 |
Ames | 0.01 |
ROA | 0.009 |
SkinSen | 0.878 |
Carcinogencity | 0.173 |
EI | 0.985 |
Respiratory | 0.06 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.874425 |