Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid


Molecular Weight 301.298 nRot 4
Heavy Atom Molecular Weight 286.178 nRig 14
Exact Molecular Weight 301.095 nRing 2
Solubility: LogS -3.102 nHRing 0
Solubility: LogP 1.193 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.8319
nHD 3 BPOL 17.9501
QED 0.339
Synth 2.29
Natural Product Likeliness -0.007
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.992
HIA 0.028
CACO-2 -5.124
MDCK 0.000105556
BBB 0.867
PPB 0.823347
VDSS 0.978
FU 0.131281
CYP1A2-inh 0.681
CYP1A2-sub 0.117
CYP2c19-inh 0.276
CYP2c19-sub 0.062
CYP2c9-inh 0.472
CYP2c9-sub 0.188
CYP2d6-inh 0.021
CYP2d6-sub 0.198
CYP3a4-inh 0.435
CYP3a4-sub 0.179
CL 4.649
T12 0.712
hERG 0.028
Ames 0.131
ROA 0.009
SkinSen 0.066
Carcinogencity 0.082
EI 0.068
Respiratory 0.525
NR-Aromatase 0.532
Antiviral Yes
Prediction 0.85685