Chemoinformaics analysis of 4,5-DIETHYLOCTANE
Molecular Weight | 170.34 | nRot | 7 |
Heavy Atom Molecular Weight | 144.132 | nRig | 0 |
Exact Molecular Weight | 170.203 | nRing | 0 |
Solubility: LogS | -5.792 | nHRing | 0 |
Solubility: LogP | 5.741 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 37.3766 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.522 |
Synth | 3.141 |
Natural Product Likeliness | 0.448 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.032 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.297 |
MDCK | 0.0000128 |
BBB | 0.453 |
PPB | 0.975199 |
VDSS | 2.855 |
FU | 0.0197371 |
CYP1A2-inh | 0.779 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.495 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.309 |
CYP3a4-inh | 0.535 |
CYP3a4-sub | 0.261 |
CL | 7.991 |
T12 | 0.178 |
hERG | 0.065 |
Ames | 0.003 |
ROA | 0.063 |
SkinSen | 0.281 |
Carcinogencity | 0.039 |
EI | 0.964 |
Respiratory | 0.159 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.574319 |