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Chemoinformaics analysis of Cubebanone


Physiochemical Properties
Molecular Weight 378.377 nRot 8
Heavy Atom Molecular Weight 356.201 nRig 13
Exact Molecular Weight 378.131 nRing 2
Solubility: LogS -2.985 nHRing 0
Solubility: LogP 0.486 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 52.8154
nHD 3 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.599
Synth 3.425
Natural Product Likeliness 0.961
NR-PPAR-gamma 0.947
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.152
HIA 0.154
CACO-2 -4.899
Distribution
MDCK 0.0000151
BBB 0.268
PPB 0.81423
VDSS 0.989
Metabolism
FU 0.154994
CYP1A2-inh 0.03
CYP1A2-sub 0.957
CYP2c19-inh 0.023
CYP2c19-sub 0.868
CYP2c9-inh 0.019
CYP2c9-sub 0.775
CYP2d6-inh 0.043
CYP2d6-sub 0.688
CYP3a4-inh 0.135
CYP3a4-sub 0.871
Excretion
CL 11.772
T12 0.866
Toxicity
hERG 0.072
Ames 0.086
ROA 0.022
SkinSen 0.923
Carcinogencity 0.02
EI 0.298
Respiratory 0.187
NR-Aromatase 0.813
Antiviral Prediction
Antiviral Yes
Prediction 0.626223
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