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

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Chemoinformaics analysis of Javanicinoside E


Physiochemical Properties
Molecular Weight 720.809 nRot 8
Heavy Atom Molecular Weight 668.393 nRig 34
Exact Molecular Weight 720.336 nRing 6
Solubility: LogS -3.093 nHRing 3
Solubility: LogP 1.262 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 103 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 107.691
nHD 4 BPOL 66.0548
Medicinal Chemistry Properties
QED 0.129
Synth 6.314
Natural Product Likeliness 2.469
NR-PPAR-gamma 0.84
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.339
Pgp-sub 0.999
HIA 0.956
CACO-2 -5.727
Distribution
MDCK 0.0001061
BBB 0.099
PPB 0.814916
VDSS 1.206
Metabolism
FU 0.138129
CYP1A2-inh 0
CYP1A2-sub 0.117
CYP2c19-inh 0.003
CYP2c19-sub 0.548
CYP2c9-inh 0.006
CYP2c9-sub 0.083
CYP2d6-inh 0.003
CYP2d6-sub 0.134
CYP3a4-inh 0.056
CYP3a4-sub 0.354
Excretion
CL 4.933
T12 0.133
Toxicity
hERG 0.005
Ames 0.191
ROA 0.919
SkinSen 0.009
Carcinogencity 0.025
EI 0.003
Respiratory 0.901
NR-Aromatase 0.858
Antiviral Prediction
Antiviral Yes
Prediction 0.865699
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