Chemoinformaics analysis of 1,2,4,5-Tetramethylbenzene


Molecular Weight 134.222 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -4.226 nHRing 0
Solubility: LogP 4.11 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 0.511
Synth 1.302
Natural Product Likeliness -0.444
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.079
Pgp-sub 0.02
HIA 0.008
CACO-2 -4.631
MDCK 0.0000195
BBB 0.899
PPB 0.922792
VDSS 0.914
FU 0.0603267
CYP1A2-inh 0.762
CYP1A2-sub 0.948
CYP2c19-inh 0.603
CYP2c19-sub 0.898
CYP2c9-inh 0.13
CYP2c9-sub 0.717
CYP2d6-inh 0.302
CYP2d6-sub 0.933
CYP3a4-inh 0.11
CYP3a4-sub 0.523
CL 9.843
T12 0.429
hERG 0.019
Ames 0.221
ROA 0.023
SkinSen 0.249
Carcinogencity 0.656
EI 0.996
Respiratory 0.036
NR-Aromatase 0.005
Antiviral No
Prediction 0.913617