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Chemoinformaics analysis of Dipoloic Acid


Physiochemical Properties
Molecular Weight 167.12 nRot 2
Heavy Atom Molecular Weight 162.08 nRig 8
Exact Molecular Weight 167.022 nRing 1
Solubility: LogS -1.439 nHRing 1
Solubility: LogP 0.475 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 19.332
nHD 2 BPOL 7.89204
Medicinal Chemistry Properties
QED 0.668
Synth 1.89
Natural Product Likeliness -0.438
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -5.674
Distribution
MDCK 0.00000559
BBB 0.217
PPB 0.410731
VDSS 0.298
Metabolism
FU 0.602164
CYP1A2-inh 0.036
CYP1A2-sub 0.051
CYP2c19-inh 0.023
CYP2c19-sub 0.033
CYP2c9-inh 0.007
CYP2c9-sub 0.055
CYP2d6-inh 0.028
CYP2d6-sub 0.051
CYP3a4-inh 0.015
CYP3a4-sub 0.013
Excretion
CL 1.326
T12 0.81
Toxicity
hERG 0.077
Ames 0.017
ROA 0.25
SkinSen 0.163
Carcinogencity 0.012
EI 0.99
Respiratory 0.929
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.859715
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