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

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Chemoinformaics analysis of Hesperetin


Physiochemical Properties
Molecular Weight 302.282 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 302.079 nRing 3
Solubility: LogS -3.975 nHRing 1
Solubility: LogP 2.473 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 40.8671
nHD 3 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.789
Synth 2.912
Natural Product Likeliness 1.713
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.014
CACO-2 -4.878
Distribution
MDCK 0.00000773
BBB 0.035
PPB 0.953051
VDSS 0.673
Metabolism
FU 0.0613006
CYP1A2-inh 0.912
CYP1A2-sub 0.857
CYP2c19-inh 0.722
CYP2c19-sub 0.063
CYP2c9-inh 0.792
CYP2c9-sub 0.923
CYP2d6-inh 0.605
CYP2d6-sub 0.678
CYP3a4-inh 0.815
CYP3a4-sub 0.201
Excretion
CL 15.68
T12 0.773
Toxicity
hERG 0.049
Ames 0.174
ROA 0.711
SkinSen 0.925
Carcinogencity 0.419
EI 0.925
Respiratory 0.752
NR-Aromatase 0.082
Antiviral Prediction
Antiviral Yes
Prediction 0.882502
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