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Chemoinformaics analysis of Xanthoplanine


Physiochemical Properties
Molecular Weight 356.442 nRot 3
Heavy Atom Molecular Weight 330.234 nRig 20
Exact Molecular Weight 356.186 nRing 4
Solubility: LogS -0.044 nHRing 1
Solubility: LogP 0.494 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 56.7146
nHD 1 BPOL 33.5714
Medicinal Chemistry Properties
QED 0.857
Synth 3.441
Natural Product Likeliness 2.007
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.997
HIA 0.945
CACO-2 -5.566
Distribution
MDCK 0.000011
BBB 0.127
PPB 0.524954
VDSS 1.92
Metabolism
FU 0.423372
CYP1A2-inh 0.09
CYP1A2-sub 0.974
CYP2c19-inh 0.018
CYP2c19-sub 0.57
CYP2c9-inh 0.001
CYP2c9-sub 0.541
CYP2d6-inh 0.019
CYP2d6-sub 0.941
CYP3a4-inh 0.038
CYP3a4-sub 0.761
Excretion
CL 4.204
T12 0.854
Toxicity
hERG 0.078
Ames 0.134
ROA 0.483
SkinSen 0.04
Carcinogencity 0.02
EI 0.016
Respiratory 0.859
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.621315
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