Chemoinformaics analysis of 4-Ethyl-1,2-dimethoxybenzene


Molecular Weight 166.22 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 0
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -7.165 nHRing 0
Solubility: LogP 8.824 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 27.6391
nHD 0 BPOL 17.5169
QED 0.29
Synth 1.083
Natural Product Likeliness 0.144
NR-PPAR-gamma 0.093
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.812
MDCK 0.00000793
BBB 0.085
PPB 0.982867
VDSS 3.961
FU 0.0152473
CYP1A2-inh 0.227
CYP1A2-sub 0.186
CYP2c19-inh 0.354
CYP2c19-sub 0.068
CYP2c9-inh 0.094
CYP2c9-sub 0.95
CYP2d6-inh 0.276
CYP2d6-sub 0.053
CYP3a4-inh 0.191
CYP3a4-sub 0.042
CL 4.492
T12 0.058
hERG 0.248
Ames 0.007
ROA 0.032
SkinSen 0.954
Carcinogencity 0.033
EI 0.936
Respiratory 0.488
NR-Aromatase 0.045
Antiviral No
Prediction 0.886447