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Chemoinformaics analysis of Abruquinone C


Physiochemical Properties
Molecular Weight 376.361 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 17
Exact Molecular Weight 376.116 nRing 3
Solubility: LogS -3.427 nHRing 1
Solubility: LogP 2.954 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 51.4819
nHD 1 BPOL 30.4801
Medicinal Chemistry Properties
QED 0.684
Synth 3.212
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.061
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.321
Pgp-sub 0.001
HIA 0.053
CACO-2 -5.054
Distribution
MDCK 0.0000134
BBB 0.014
PPB 0.887921
VDSS 0.655
Metabolism
FU 0.184691
CYP1A2-inh 0.416
CYP1A2-sub 0.946
CYP2c19-inh 0.16
CYP2c19-sub 0.435
CYP2c9-inh 0.455
CYP2c9-sub 0.712
CYP2d6-inh 0.06
CYP2d6-sub 0.372
CYP3a4-inh 0.45
CYP3a4-sub 0.786
Excretion
CL 6.438
T12 0.776
Toxicity
hERG 0.349
Ames 0.054
ROA 0.383
SkinSen 0.96
Carcinogencity 0.054
EI 0.862
Respiratory 0.369
NR-Aromatase 0.156
Antiviral Prediction
Antiviral No
Prediction 0.533356
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