Chemoinformaics analysis of 2,3-Dimethoxytoluene


Molecular Weight 152.193 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -2.309 nHRing 0
Solubility: LogP 2.31 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 24.6355
nHD 0 BPOL 15.5105
QED 0.645
Synth 1.484
Natural Product Likeliness -0.211
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.217
HIA 0.003
CACO-2 -4.412
MDCK 0.0000281
BBB 0.914
PPB 0.833037
VDSS 1.279
FU 0.14492
CYP1A2-inh 0.955
CYP1A2-sub 0.949
CYP2c19-inh 0.716
CYP2c19-sub 0.902
CYP2c9-inh 0.077
CYP2c9-sub 0.835
CYP2d6-inh 0.037
CYP2d6-sub 0.919
CYP3a4-inh 0.152
CYP3a4-sub 0.599
CL 8.865
T12 0.812
hERG 0.07
Ames 0.091
ROA 0.028
SkinSen 0.754
Carcinogencity 0.749
EI 0.975
Respiratory 0.094
NR-Aromatase 0.027
Antiviral No
Prediction 0.909522