Chemoinformaics analysis of Benzenedicarboxylicacid


Molecular Weight 388.548 nRot 16
Heavy Atom Molecular Weight 352.26 nRig 8
Exact Molecular Weight 388.262 nRing 1
Solubility: LogS -3.038 nHRing 0
Solubility: LogP 7.998 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 67.2925
nHD 0 BPOL 39.5875
QED 0.301
Synth 2.217
Natural Product Likeliness 0.451
NR-PPAR-gamma 0.934
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0
HIA 0.005
CACO-2 -5.241
MDCK 0.0000212
BBB 0.017
PPB 0.996759
VDSS 0.375
FU 0.00605004
CYP1A2-inh 0.259
CYP1A2-sub 0.165
CYP2c19-inh 0.109
CYP2c19-sub 0.055
CYP2c9-inh 0.144
CYP2c9-sub 0.124
CYP2d6-inh 0.25
CYP2d6-sub 0.048
CYP3a4-inh 0.015
CYP3a4-sub 0.006
CL 1.266
T12 0.256
hERG 0.388
Ames 0.001
ROA 0.013
SkinSen 0.303
Carcinogencity 0.026
EI 0.822
Respiratory 0.94
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.700862