OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Licoflavone A


Physiochemical Properties
Molecular Weight 322.36 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 19
Exact Molecular Weight 322.121 nRing 3
Solubility: LogS -3.41 nHRing 1
Solubility: LogP 4.993 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 48.6103
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.702
Synth 2.485
Natural Product Likeliness 1.482
NR-PPAR-gamma 0.618
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.111
Pgp-sub 0.965
HIA 0.007
CACO-2 -4.781
Distribution
MDCK 0.0000143
BBB 0.011
PPB 0.977508
VDSS 0.769
Metabolism
FU 0.0300703
CYP1A2-inh 0.951
CYP1A2-sub 0.162
CYP2c19-inh 0.933
CYP2c19-sub 0.061
CYP2c9-inh 0.716
CYP2c9-sub 0.929
CYP2d6-inh 0.86
CYP2d6-sub 0.874
CYP3a4-inh 0.693
CYP3a4-sub 0.163
Excretion
CL 7.692
T12 0.346
Toxicity
hERG 0.043
Ames 0.075
ROA 0.165
SkinSen 0.913
Carcinogencity 0.175
EI 0.913
Respiratory 0.259
NR-Aromatase 0.915
Antiviral Prediction
Antiviral Yes
Prediction 0.757458
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