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Chemoinformaics analysis of combretanone C


Physiochemical Properties
Molecular Weight 456.711 nRot 4
Heavy Atom Molecular Weight 408.327 nRig 24
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -5.251 nHRing 0
Solubility: LogP 4.649 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 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 3 No. of Arom Bond 0
nHA 3 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.487
Synth 5.81
Natural Product Likeliness 3.7
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.023
Pgp-sub 0
HIA 0.086
CACO-2 -4.975
Distribution
MDCK 0.0000131
BBB 0.853
PPB 0.984809
VDSS 1.084
Metabolism
FU 0.0372888
CYP1A2-inh 0.006
CYP1A2-sub 0.534
CYP2c19-inh 0.056
CYP2c19-sub 0.942
CYP2c9-inh 0.154
CYP2c9-sub 0.797
CYP2d6-inh 0.034
CYP2d6-sub 0.588
CYP3a4-inh 0.673
CYP3a4-sub 0.274
Excretion
CL 10.284
T12 0.056
Toxicity
hERG 0.015
Ames 0.029
ROA 0.261
SkinSen 0.033
Carcinogencity 0.134
EI 0.025
Respiratory 0.878
NR-Aromatase 0.899
Antiviral Prediction
Antiviral Yes
Prediction 0.56488
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