Chemoinformaics analysis of 1,2-Benzenedicarboxylic Acid, DiEthyl Ester


Molecular Weight 222.24 nRot 4
Heavy Atom Molecular Weight 208.128 nRig 8
Exact Molecular Weight 222.089 nRing 1
Solubility: LogS -2.513 nHRing 0
Solubility: LogP 2.681 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 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 12 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 32.5831
nHD 0 BPOL 19.2529
QED 0.731
Synth 1.52
Natural Product Likeliness -0.393
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.03
Pgp-sub 0
HIA 0.002
CACO-2 -4.385
MDCK 0.0000368
BBB 0.115
PPB 0.692636
VDSS 1.316
FU 0.095091
CYP1A2-inh 0.98
CYP1A2-sub 0.53
CYP2c19-inh 0.911
CYP2c19-sub 0.095
CYP2c9-inh 0.764
CYP2c9-sub 0.21
CYP2d6-inh 0.286
CYP2d6-sub 0.181
CYP3a4-inh 0.111
CYP3a4-sub 0.159
CL 12.247
T12 0.357
hERG 0.136
Ames 0.013
ROA 0.003
SkinSen 0.267
Carcinogencity 0.035
EI 0.992
Respiratory 0.025
NR-Aromatase 0.015
Antiviral No
Prediction 0.6462