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Chemoinformaics analysis of combretanone G


Physiochemical Properties
Molecular Weight 470.738 nRot 5
Heavy Atom Molecular Weight 420.338 nRig 24
Exact Molecular Weight 470.376 nRing 5
Solubility: LogS -5.787 nHRing 0
Solubility: LogP 5.565 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 3 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 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 87.5156
nHD 1 BPOL 52.7644
Medicinal Chemistry Properties
QED 0.441
Synth 5.879
Natural Product Likeliness 3.69
NR-PPAR-gamma 0.146
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.15
Pgp-sub 0
HIA 0.238
CACO-2 -5.02
Distribution
MDCK 0.0000124
BBB 0.78
PPB 0.997614
VDSS 1.278
Metabolism
FU 0.0321778
CYP1A2-inh 0.006
CYP1A2-sub 0.646
CYP2c19-inh 0.057
CYP2c19-sub 0.961
CYP2c9-inh 0.14
CYP2c9-sub 0.75
CYP2d6-inh 0.047
CYP2d6-sub 0.774
CYP3a4-inh 0.682
CYP3a4-sub 0.593
Excretion
CL 9.97
T12 0.039
Toxicity
hERG 0.016
Ames 0.027
ROA 0.319
SkinSen 0.047
Carcinogencity 0.13
EI 0.013
Respiratory 0.936
NR-Aromatase 0.883
Antiviral Prediction
Antiviral Yes
Prediction 0.605816
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