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Chemoinformaics analysis of Eturunagarone


Physiochemical Properties
Molecular Weight 579.599 nRot 8
Heavy Atom Molecular Weight 542.303 nRig 1
Exact Molecular Weight 579.232 nRing 4
Solubility: LogS -3.06 nHRing 3
Solubility: LogP 3.69 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 82.1553
nHD 5 BPOL 49.2447
Medicinal Chemistry Properties
QED 0.507
Synth 1.811
Natural Product Likeliness 0.857
NR-PPAR-gamma 0.858
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.603
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.463
Distribution
MDCK 0.0000146
BBB 0.995
PPB 0.901445
VDSS 0.923
Metabolism
FU 0.0630336
CYP1A2-inh 0.845
CYP1A2-sub 0.85
CYP2c19-inh 0.329
CYP2c19-sub 0.304
CYP2c9-inh 0.286
CYP2c9-sub 0.844
CYP2d6-inh 0.017
CYP2d6-sub 0.499
CYP3a4-inh 0.071
CYP3a4-sub 0.128
Excretion
CL 7.467
T12 0.812
Toxicity
hERG 0.056
Ames 0.009
ROA 0.044
SkinSen 0.469
Carcinogencity 0.051
EI 0.968
Respiratory 0.659
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.841963
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