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

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Chemoinformaics analysis of Flavanone


Physiochemical Properties
Molecular Weight 224.259 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 224.084 nRing 3
Solubility: LogS -4.32 nHRing 1
Solubility: LogP 3.177 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 34.6555
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.742
Synth 2.261
Natural Product Likeliness 0.752
NR-PPAR-gamma 0.29
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.908
Pgp-sub 0
HIA 0.008
CACO-2 -4.606
Distribution
MDCK 0.0000161
BBB 0.257
PPB 0.958037
VDSS 0.579
Metabolism
FU 0.0294911
CYP1A2-inh 0.913
CYP1A2-sub 0.679
CYP2c19-inh 0.965
CYP2c19-sub 0.146
CYP2c9-inh 0.881
CYP2c9-sub 0.659
CYP2d6-inh 0.078
CYP2d6-sub 0.622
CYP3a4-inh 0.25
CYP3a4-sub 0.267
Excretion
CL 8.702
T12 0.224
Toxicity
hERG 0.033
Ames 0.859
ROA 0.52
SkinSen 0.179
Carcinogencity 0.73
EI 0.96
Respiratory 0.262
NR-Aromatase 0.091
Antiviral Prediction
Antiviral No
Prediction 0.760697
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