Chemoinformaics analysis of 1-Fluorododecane
Molecular Weight | 188.33 | nRot | 10 |
Heavy Atom Molecular Weight | 163.13 | nRig | 5 |
Exact Molecular Weight | 188.194 | nRing | 0 |
Solubility: LogS | -2.92 | nHRing | 0 |
Solubility: LogP | 3.39 | 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 | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | 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 | 37.2668 |
nHD | 0 | BPOL | 26.1932 |
QED | 0.418 |
Synth | 4.027 |
Natural Product Likeliness | 2.827 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.732 |
CACO-2 | -4.103 |
MDCK | 0.0000172 |
BBB | 0.047 |
PPB | 0.988054 |
VDSS | 1.669 |
FU | 0.0145565 |
CYP1A2-inh | 0.595 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.955 |
CYP2c19-sub | 0.66 |
CYP2c9-inh | 0.901 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.692 |
CYP2d6-sub | 0.511 |
CYP3a4-inh | 0.899 |
CYP3a4-sub | 0.496 |
CL | 8.939 |
T12 | 0.455 |
hERG | 0.084 |
Ames | 0.77 |
ROA | 0.901 |
SkinSen | 0.983 |
Carcinogencity | 0.54 |
EI | 0.88 |
Respiratory | 0.814 |
NR-Aromatase | 0.912 |
Antiviral | No |
Prediction | 0.505267 |