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Chemoinformaics analysis of 3,4-dihydroxyphenyl


Physiochemical Properties
Molecular Weight 716.604 nRot 12
Heavy Atom Molecular Weight 688.38 nRig 33
Exact Molecular Weight 716.138 nRing 5
Solubility: LogS -4.065 nHRing 1
Solubility: LogP 2.964 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 27
No. of Oxygen atom 16 No. of Arom Bond 28
nHA 14 APOL 91.6222
nHD 9 BPOL 36.7698
Medicinal Chemistry Properties
QED 0.05
Synth 4.128
Natural Product Likeliness 0.806
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.914
CACO-2 -6.652
Distribution
MDCK 0.0000082
BBB 0.012
PPB 0.972797
VDSS 0.307
Metabolism
FU 0.0411229
CYP1A2-inh 0.469
CYP1A2-sub 0.012
CYP2c19-inh 0.059
CYP2c19-sub 0.022
CYP2c9-inh 0.538
CYP2c9-sub 0.282
CYP2d6-inh 0.002
CYP2d6-sub 0.126
CYP3a4-inh 0.035
CYP3a4-sub 0.008
Excretion
CL 11.225
T12 0.979
Toxicity
hERG 0.007
Ames 0.036
ROA 0.17
SkinSen 0.872
Carcinogencity 0.196
EI 0.87
Respiratory 0.011
NR-Aromatase 0.32
Antiviral Prediction
Antiviral Yes
Prediction 0.856422
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