Chemoinformaics analysis of 1,2,4-Trimethylbenzene


Molecular Weight 120.195 nRot 0
Heavy Atom Molecular Weight 108.099 nRig 11
Exact Molecular Weight 120.094 nRing 1
Solubility: LogS -3.106 nHRing 0
Solubility: LogP 3.36 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 9 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 23.0315
nHD 0 BPOL 12.0385
QED 0.815
Synth 2.425
Natural Product Likeliness -0.34
NR-PPAR-gamma 0.107
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.563
MDCK 0.0000123
BBB 0.949
PPB 0.96622
VDSS 1.132
FU 0.0439977
CYP1A2-inh 0.987
CYP1A2-sub 0.58
CYP2c19-inh 0.946
CYP2c19-sub 0.136
CYP2c9-inh 0.835
CYP2c9-sub 0.871
CYP2d6-inh 0.921
CYP2d6-sub 0.324
CYP3a4-inh 0.881
CYP3a4-sub 0.304
CL 3.039
T12 0.39
hERG 0.016
Ames 0.381
ROA 0.189
SkinSen 0.105
Carcinogencity 0.584
EI 0.91
Respiratory 0.966
NR-Aromatase 0.253
Antiviral No
Prediction 0.926613