Chemoinformaics analysis of TRIDECYL 2,2-DICHLOROACETATE
Molecular Weight | 311.293 | nRot | 13 |
Heavy Atom Molecular Weight | 283.069 | nRig | 0 |
Exact Molecular Weight | 310.147 | nRing | 0 |
Solubility: LogS | -4.969 | nHRing | 0 |
Solubility: LogP | 4.6 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 49.6842 |
nHD | 0 | BPOL | 31.7138 |
QED | 0.544 |
Synth | 2.441 |
Natural Product Likeliness | 0.722 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.238 |
MDCK | 0.000021 |
BBB | 0.888 |
PPB | 0.946933 |
VDSS | 2.267 |
FU | 0.0507359 |
CYP1A2-inh | 0.934 |
CYP1A2-sub | 0.661 |
CYP2c19-inh | 0.456 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.642 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.19 |
CL | 10.671 |
T12 | 0.31 |
hERG | 0.017 |
Ames | 0.004 |
ROA | 0.039 |
SkinSen | 0.393 |
Carcinogencity | 0.062 |
EI | 0.988 |
Respiratory | 0.197 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.672587 |