Chemoinformaics analysis of Dimethyl terephthalate


Molecular Weight 194.186 nRot 2
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -3.888 nHRing 0
Solubility: LogP 2.383 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 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 10 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 26.5759
nHD 0 BPOL 15.2401
QED 0.665
Synth 1.34
Natural Product Likeliness -0.187
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0
HIA 0.005
CACO-2 -4.488
MDCK 0.0000429
BBB 0.804
PPB 0.794673
VDSS 0.87
FU 0.119694
CYP1A2-inh 0.977
CYP1A2-sub 0.924
CYP2c19-inh 0.885
CYP2c19-sub 0.159
CYP2c9-inh 0.383
CYP2c9-sub 0.81
CYP2d6-inh 0.071
CYP2d6-sub 0.4
CYP3a4-inh 0.065
CYP3a4-sub 0.187
CL 10.545
T12 0.88
hERG 0.106
Ames 0.007
ROA 0.008
SkinSen 0.243
Carcinogencity 0.024
EI 0.98
Respiratory 0.041
NR-Aromatase 0.012
Antiviral No
Prediction 0.886287