Chemoinformaics analysis of 1,2,3,4-Tetramethylbenzene


Molecular Weight 134.222 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 17
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -1.259 nHRing 0
Solubility: LogP 0.099 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.0351
nHD 0 BPOL 14.0449
QED 0.574
Synth 3.93
Natural Product Likeliness 1.792
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.137
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.691
MDCK 0.000102694
BBB 0.994
PPB 0.223758
VDSS 0.815
FU 0.753009
CYP1A2-inh 0.014
CYP1A2-sub 0.153
CYP2c19-inh 0.031
CYP2c19-sub 0.749
CYP2c9-inh 0.006
CYP2c9-sub 0.441
CYP2d6-inh 0.013
CYP2d6-sub 0.215
CYP3a4-inh 0.13
CYP3a4-sub 0.5
CL 11.421
T12 0.402
hERG 0.009
Ames 0.009
ROA 0.389
SkinSen 0.12
Carcinogencity 0.071
EI 0.023
Respiratory 0.036
NR-Aromatase 0.011
Antiviral No
Prediction 0.913617