Chemoinformaics analysis of 1,3,5-Triethylbenzene
Molecular Weight | 162.276 | nRot | 3 |
Heavy Atom Molecular Weight | 144.132 | nRig | 1 |
Exact Molecular Weight | 162.141 | nRing | 1 |
Solubility: LogS | -7.145 | nHRing | 0 |
Solubility: LogP | 8.754 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | 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 | 12 | 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 | 32.0423 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.231 |
Synth | 2.07 |
Natural Product Likeliness | 0.53 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.858 |
MDCK | 0.00000582 |
BBB | 0.136 |
PPB | 0.980568 |
VDSS | 3.49 |
FU | 0.00775712 |
CYP1A2-inh | 0.193 |
CYP1A2-sub | 0.18 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.11 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.253 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.27 |
CYP3a4-sub | 0.046 |
CL | 4.984 |
T12 | 0.069 |
hERG | 0.253 |
Ames | 0.007 |
ROA | 0.023 |
SkinSen | 0.966 |
Carcinogencity | 0.044 |
EI | 0.933 |
Respiratory | 0.359 |
NR-Aromatase | 0.123 |
Antiviral | No |
Prediction | 0.752139 |