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Chemoinformaics analysis of Guineensine


Physiochemical Properties
Molecular Weight 383.532 nRot 12
Heavy Atom Molecular Weight 350.268 nRig 14
Exact Molecular Weight 383.246 nRing 2
Solubility: LogS -5.051 nHRing 1
Solubility: LogP 5.735 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 65.5902
nHD 1 BPOL 38.0158
Medicinal Chemistry Properties
QED 0.288
Synth 2.667
Natural Product Likeliness 0.805
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.057
HIA 0.002
CACO-2 -4.962
Distribution
MDCK 0.0000219
BBB 0.195
PPB 0.988124
VDSS 1.511
Metabolism
FU 0.0146719
CYP1A2-inh 0.869
CYP1A2-sub 0.21
CYP2c19-inh 0.913
CYP2c19-sub 0.399
CYP2c9-inh 0.721
CYP2c9-sub 0.978
CYP2d6-inh 0.921
CYP2d6-sub 0.899
CYP3a4-inh 0.954
CYP3a4-sub 0.168
Excretion
CL 9.076
T12 0.235
Toxicity
hERG 0.96
Ames 0.577
ROA 0.026
SkinSen 0.971
Carcinogencity 0.677
EI 0.159
Respiratory 0.956
NR-Aromatase 0.689
Antiviral Prediction
Antiviral Yes
Prediction 0.712971
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