Chemoinformaics analysis of 1,3,5-Trichloro-2,4,6- tris benzene
Molecular Weight | 430.2 | nRot | 3 |
Heavy Atom Molecular Weight | 427.176 | nRig | 6 |
Exact Molecular Weight | 425.743 | nRing | 1 |
Solubility: LogS | -7.329 | nHRing | 0 |
Solubility: LogP | 6.217 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 3 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 36.6504 |
nHD | 0 | BPOL | 7.59962 |
QED | 0.426 |
Synth | 3.582 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.589 |
MDCK | 0.0000163 |
BBB | 0.316 |
PPB | 1.01299 |
VDSS | 5.722 |
FU | 0.015109 |
CYP1A2-inh | 0.257 |
CYP1A2-sub | 0.99 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.972 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.803 |
CL | 5.791 |
T12 | 0.111 |
hERG | 0.009 |
Ames | 0.781 |
ROA | 0.027 |
SkinSen | 0.377 |
Carcinogencity | 0.109 |
EI | 0.93 |
Respiratory | 0.988 |
NR-Aromatase | 0.764 |
Antiviral | No |
Prediction | 0.691793 |