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Chemoinformaics analysis of Balanophonin A


Physiochemical Properties
Molecular Weight 374.389 nRot 9
Heavy Atom Molecular Weight 352.213 nRig 14
Exact Molecular Weight 374.137 nRing 2
Solubility: LogS -3.254 nHRing 0
Solubility: LogP 1.679 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 7 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 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 53.6834
nHD 3 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.456
Synth 3.273
Natural Product Likeliness 1.116
NR-PPAR-gamma 0.121
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.01
HIA 0.257
CACO-2 -5.188
Distribution
MDCK 0.00000772
BBB 0.818
PPB 0.945043
VDSS 0.912
Metabolism
FU 0.0573578
CYP1A2-inh 0.061
CYP1A2-sub 0.434
CYP2c19-inh 0.046
CYP2c19-sub 0.713
CYP2c9-inh 0.05
CYP2c9-sub 0.836
CYP2d6-inh 0.016
CYP2d6-sub 0.881
CYP3a4-inh 0.146
CYP3a4-sub 0.622
Excretion
CL 7.358
T12 0.746
Toxicity
hERG 0.075
Ames 0.532
ROA 0.466
SkinSen 0.821
Carcinogencity 0.785
EI 0.033
Respiratory 0.931
NR-Aromatase 0.546
Antiviral Prediction
Antiviral Yes
Prediction 0.534838
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