Chemoinformaics analysis of 1,2-dimethoxy benzene


Molecular Weight 138.166 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 138.068 nRing 1
Solubility: LogS -1.868 nHRing 0
Solubility: LogP 1.682 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 21.6319
nHD 0 BPOL 13.5041
QED 0.619
Synth 1.07
Natural Product Likeliness -0.181
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.082
HIA 0.003
CACO-2 -4.332
MDCK 0.0000294
BBB 0.867
PPB 0.706602
VDSS 1.403
FU 0.177482
CYP1A2-inh 0.95
CYP1A2-sub 0.946
CYP2c19-inh 0.655
CYP2c19-sub 0.883
CYP2c9-inh 0.052
CYP2c9-sub 0.825
CYP2d6-inh 0.034
CYP2d6-sub 0.914
CYP3a4-inh 0.086
CYP3a4-sub 0.508
CL 9.24
T12 0.885
hERG 0.11
Ames 0.106
ROA 0.032
SkinSen 0.671
Carcinogencity 0.788
EI 0.983
Respiratory 0.279
NR-Aromatase 0.018
Antiviral No
Prediction 0.910072