Chemoinformaics analysis of 1,2- Benzenedicarboxylic acid


Molecular Weight 714.758 nRot 15
Heavy Atom Molecular Weight 664.358 nRig 2
Exact Molecular Weight 714.31 nRing 2
Solubility: LogS -1.49 nHRing 0
Solubility: LogP 1.216 No. of Aliphatic Rings 0
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 12 APOL 102.952
nHD 8 BPOL 58.8404
QED 0.57
Synth 1.641
Natural Product Likeliness 0.433
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.068
CACO-2 -5.745
MDCK 0.0000872
BBB 0.043
PPB 0.838855
VDSS 0.26
FU 0.152036
CYP1A2-inh 0.017
CYP1A2-sub 0.073
CYP2c19-inh 0.023
CYP2c19-sub 0.052
CYP2c9-inh 0.009
CYP2c9-sub 0.972
CYP2d6-inh 0.014
CYP2d6-sub 0.106
CYP3a4-inh 0.006
CYP3a4-sub 0.006
CL 1.727
T12 0.85
hERG 0.005
Ames 0.008
ROA 0.008
SkinSen 0.13
Carcinogencity 0.137
EI 0.983
Respiratory 0.04
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.576808