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Chemoinformaics analysis of combretanone A


Physiochemical Properties
Molecular Weight 490.725 nRot 5
Heavy Atom Molecular Weight 440.325 nRig 23
Exact Molecular Weight 490.366 nRing 5
Solubility: LogS -3.872 nHRing 0
Solubility: LogP 3.101 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 87.4497
nHD 4 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.455
Synth 5.924
Natural Product Likeliness 3.441
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.147
Pgp-sub 0.012
HIA 0.093
CACO-2 -5.05
Distribution
MDCK 0.0000192
BBB 0.827
PPB 0.94181
VDSS 1.108
Metabolism
FU 0.0536247
CYP1A2-inh 0.002
CYP1A2-sub 0.466
CYP2c19-inh 0.009
CYP2c19-sub 0.93
CYP2c9-inh 0.055
CYP2c9-sub 0.721
CYP2d6-inh 0.004
CYP2d6-sub 0.22
CYP3a4-inh 0.403
CYP3a4-sub 0.208
Excretion
CL 7.512
T12 0.101
Toxicity
hERG 0.025
Ames 0.05
ROA 0.463
SkinSen 0.028
Carcinogencity 0.035
EI 0.008
Respiratory 0.903
NR-Aromatase 0.867
Antiviral Prediction
Antiviral Yes
Prediction 0.581749
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