Chemoinformaics analysis of Ethyl methyl terephthalate


Molecular Weight 208.213 nRot 3
Heavy Atom Molecular Weight 196.117 nRig 8
Exact Molecular Weight 208.074 nRing 1
Solubility: LogS -4.126 nHRing 0
Solubility: LogP 2.828 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.5795
nHD 0 BPOL 17.2465
QED 0.709
Synth 1.37
Natural Product Likeliness -0.357
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0
HIA 0.003
CACO-2 -4.465
MDCK 0.0000422
BBB 0.353
PPB 0.870109
VDSS 1.031
FU 0.0635166
CYP1A2-inh 0.977
CYP1A2-sub 0.846
CYP2c19-inh 0.848
CYP2c19-sub 0.124
CYP2c9-inh 0.559
CYP2c9-sub 0.698
CYP2d6-inh 0.11
CYP2d6-sub 0.288
CYP3a4-inh 0.07
CYP3a4-sub 0.178
CL 11.554
T12 0.834
hERG 0.159
Ames 0.006
ROA 0.007
SkinSen 0.285
Carcinogencity 0.03
EI 0.983
Respiratory 0.038
NR-Aromatase 0.017
Antiviral No
Prediction 0.681057