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

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Chemoinformaics analysis of Neo-Hesperidin


Physiochemical Properties
Molecular Weight 610.565 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 610.19 nRing 5
Solubility: LogS -3.494 nHRing 3
Solubility: LogP -0.499 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 81.461
nHD 8 BPOL 45.393
Medicinal Chemistry Properties
QED 0.185
Synth 4.812
Natural Product Likeliness 2.168
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.991
HIA 0.958
CACO-2 -6.501
Distribution
MDCK 0.00011557
BBB 0.36
PPB 0.762575
VDSS 0.361
Metabolism
FU 0.211617
CYP1A2-inh 0.003
CYP1A2-sub 0.056
CYP2c19-inh 0.012
CYP2c19-sub 0.228
CYP2c9-inh 0.001
CYP2c9-sub 0.422
CYP2d6-inh 0.012
CYP2d6-sub 0.205
CYP3a4-inh 0.02
CYP3a4-sub 0.064
Excretion
CL 1.678
T12 0.217
Toxicity
hERG 0.016
Ames 0.436
ROA 0.172
SkinSen 0.029
Carcinogencity 0.816
EI 0.006
Respiratory 0.072
NR-Aromatase 0.473
Antiviral Prediction
Antiviral Yes
Prediction 0.869628
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A database of all the medicinal plants having PAN India presence.
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