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

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Chemoinformaics analysis of Javanicinoside G


Physiochemical Properties
Molecular Weight 692.755 nRot 7
Heavy Atom Molecular Weight 644.371 nRig 38
Exact Molecular Weight 692.304 nRing 7
Solubility: LogS -4.13 nHRing 3
Solubility: LogP 1.542 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 101.684
nHD 4 BPOL 63.7779
Medicinal Chemistry Properties
QED 0.298
Synth 5.713
Natural Product Likeliness 2.18
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.974
Pgp-sub 0.976
HIA 0.025
CACO-2 -5.353
Distribution
MDCK 0.00012079
BBB 0.04
PPB 0.861252
VDSS 0.818
Metabolism
FU 0.0387759
CYP1A2-inh 0.001
CYP1A2-sub 0.861
CYP2c19-inh 0.004
CYP2c19-sub 0.803
CYP2c9-inh 0.002
CYP2c9-sub 0.072
CYP2d6-inh 0.004
CYP2d6-sub 0.173
CYP3a4-inh 0.723
CYP3a4-sub 0.432
Excretion
CL 13.211
T12 0.062
Toxicity
hERG 0.033
Ames 0.274
ROA 0.712
SkinSen 0.006
Carcinogencity 0.045
EI 0.004
Respiratory 0.26
NR-Aromatase 0.816
Antiviral Prediction
Antiviral Yes
Prediction 0.943086
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