Chemoinformaics analysis of 1,4-Dimethyl-2-(3-methylbenzyl)benzene
Molecular Weight | 210.32 | nRot | 2 |
Heavy Atom Molecular Weight | 192.176 | nRig | 12 |
Exact Molecular Weight | 210.141 | nRing | 2 |
Solubility: LogS | -5.662 | nHRing | 0 |
Solubility: LogP | 5.222 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 0 | APOL | 38.7223 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.696 |
Synth | 1.583 |
Natural Product Likeliness | -0.731 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.889 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.607 |
MDCK | 0.0000219 |
BBB | 0.791 |
PPB | 0.983317 |
VDSS | 0.866 |
FU | 0.0141332 |
CYP1A2-inh | 0.446 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.929 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.684 |
CYP2c9-sub | 0.66 |
CYP2d6-inh | 0.712 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.691 |
CYP3a4-sub | 0.848 |
CL | 11.133 |
T12 | 0.359 |
hERG | 0.059 |
Ames | 0.132 |
ROA | 0.008 |
SkinSen | 0.113 |
Carcinogencity | 0.532 |
EI | 0.989 |
Respiratory | 0.023 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.645317 |