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Chemoinformaics analysis of Mesuaferrone B


Physiochemical Properties
Molecular Weight 540.48 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 540.106 nRing 6
Solubility: LogS -5.648 nHRing 2
Solubility: LogP 5.583 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 10 No. of Arom Bond 29
nHA 10 APOL 71.4559
nHD 6 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.181
Synth 3.574
Natural Product Likeliness 1.394
NR-PPAR-gamma 0.866
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.308
CACO-2 -5.222
Distribution
MDCK 0.00000594
BBB 0.001
PPB 0.991383
VDSS 0.318
Metabolism
FU 0.0191759
CYP1A2-inh 0.618
CYP1A2-sub 0.089
CYP2c19-inh 0.753
CYP2c19-sub 0.039
CYP2c9-inh 0.791
CYP2c9-sub 0.926
CYP2d6-inh 0.066
CYP2d6-sub 0.236
CYP3a4-inh 0.226
CYP3a4-sub 0.085
Excretion
CL 5.252
T12 0.311
Toxicity
hERG 0.069
Ames 0.702
ROA 0.779
SkinSen 0.88
Carcinogencity 0.17
EI 0.896
Respiratory 0.045
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.70286
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