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Chemoinformaics analysis of Demethoxykanugin


Physiochemical Properties
Molecular Weight 326.304 nRot 3
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -5.273 nHRing 2
Solubility: LogP 3.673 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 44.2071
nHD 0 BPOL 23.5929
Medicinal Chemistry Properties
QED 0.736
Synth 2.195
Natural Product Likeliness 0.524
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.002
CACO-2 -4.713
Distribution
MDCK 0.000056
BBB 0.054
PPB 0.919821
VDSS 0.766
Metabolism
FU 0.0737596
CYP1A2-inh 0.973
CYP1A2-sub 0.806
CYP2c19-inh 0.962
CYP2c19-sub 0.176
CYP2c9-inh 0.836
CYP2c9-sub 0.933
CYP2d6-inh 0.923
CYP2d6-sub 0.936
CYP3a4-inh 0.957
CYP3a4-sub 0.24
Excretion
CL 8.455
T12 0.235
Toxicity
hERG 0.058
Ames 0.597
ROA 0.036
SkinSen 0.087
Carcinogencity 0.928
EI 0.142
Respiratory 0.32
NR-Aromatase 0.764
Antiviral Prediction
Antiviral Yes
Prediction 0.845037
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