Chemoinformaics analysis of 1,2,3-Trimethylbenzene


Molecular Weight 120.195 nRot 0
Heavy Atom Molecular Weight 108.099 nRig 25
Exact Molecular Weight 120.094 nRing 1
Solubility: LogS -3.345 nHRing 0
Solubility: LogP 2.672 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 0.733
Synth 6.014
Natural Product Likeliness 1.498
NR-PPAR-gamma 0.44
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.13
HIA 0.056
CACO-2 -4.829
MDCK 0.000012
BBB 0.77
PPB 0.859998
VDSS 0.935
FU 0.235457
CYP1A2-inh 0.017
CYP1A2-sub 0.24
CYP2c19-inh 0.023
CYP2c19-sub 0.882
CYP2c9-inh 0.028
CYP2c9-sub 0.96
CYP2d6-inh 0.006
CYP2d6-sub 0.263
CYP3a4-inh 0.326
CYP3a4-sub 0.76
CL 12.419
T12 0.415
hERG 0.005
Ames 0.006
ROA 0.887
SkinSen 0.192
Carcinogencity 0.191
EI 0.008
Respiratory 0.159
NR-Aromatase 0.871
Antiviral No
Prediction 0.924613