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Chemoinformaics analysis of mucusisoflavone B


Physiochemical Properties
Molecular Weight 672.686 nRot 5
Heavy Atom Molecular Weight 640.43 nRig 43
Exact Molecular Weight 672.2 nRing 7
Solubility: LogS -2.625 nHRing 3
Solubility: LogP 6.993 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 32
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 10 APOL 96.1574
nHD 5 BPOL 39.0466
Medicinal Chemistry Properties
QED 0.113
Synth 4.497
Natural Product Likeliness 1.341
NR-PPAR-gamma 0.99
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.482
Pgp-sub 0.889
HIA 0.031
CACO-2 -5.394
Distribution
MDCK 0.00000988
BBB 0.001
PPB 1.01579
VDSS 0.461
Metabolism
FU 0.0121338
CYP1A2-inh 0.658
CYP1A2-sub 0.166
CYP2c19-inh 0.932
CYP2c19-sub 0.039
CYP2c9-inh 0.753
CYP2c9-sub 0.957
CYP2d6-inh 0.703
CYP2d6-sub 0.329
CYP3a4-inh 0.422
CYP3a4-sub 0.09
Excretion
CL 3.37
T12 0.359
Toxicity
hERG 0.167
Ames 0.058
ROA 0.855
SkinSen 0.945
Carcinogencity 0.056
EI 0.613
Respiratory 0.052
NR-Aromatase 0.953
Antiviral Prediction
Antiviral Yes
Prediction 0.948415
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