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

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Chemoinformaics analysis of Javanicinosides D


Physiochemical Properties
Molecular Weight 558.621 nRot 5
Heavy Atom Molecular Weight 516.285 nRig 27
Exact Molecular Weight 558.268 nRing 5
Solubility: LogS -1.533 nHRing 2
Solubility: LogP -0.767 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 82.7193
nHD 6 BPOL 51.6827
Medicinal Chemistry Properties
QED 0.238
Synth 5.681
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.187
Pgp-sub 0.839
HIA 0.949
CACO-2 -5.143
Distribution
MDCK 0.000137843
BBB 0.142
PPB 0.263723
VDSS 0.554
Metabolism
FU 0.460311
CYP1A2-inh 0
CYP1A2-sub 0.801
CYP2c19-inh 0.001
CYP2c19-sub 0.713
CYP2c9-inh 0
CYP2c9-sub 0.068
CYP2d6-inh 0
CYP2d6-sub 0.131
CYP3a4-inh 0.014
CYP3a4-sub 0.094
Excretion
CL 1.205
T12 0.118
Toxicity
hERG 0.039
Ames 0.452
ROA 0.205
SkinSen 0.019
Carcinogencity 0.025
EI 0.004
Respiratory 0.252
NR-Aromatase 0.086
Antiviral Prediction
Antiviral Yes
Prediction 0.707517
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