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

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Chemoinformaics analysis of Javanicinosides J


Physiochemical Properties
Molecular Weight 542.622 nRot 5
Heavy Atom Molecular Weight 500.286 nRig 27
Exact Molecular Weight 542.273 nRing 5
Solubility: LogS -2.045 nHRing 2
Solubility: LogP -0.444 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 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 11 No. of Arom Bond 0
nHA 11 APOL 81.9173
nHD 5 BPOL 51.6827
Medicinal Chemistry Properties
QED 0.31
Synth 5.695
Natural Product Likeliness 2.76
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.104
Pgp-sub 0.86
HIA 0.897
CACO-2 -5.07
Distribution
MDCK 0.000110065
BBB 0.174
PPB 0.312734
VDSS 0.591
Metabolism
FU 0.38325
CYP1A2-inh 0
CYP1A2-sub 0.62
CYP2c19-inh 0.002
CYP2c19-sub 0.822
CYP2c9-inh 0
CYP2c9-sub 0.063
CYP2d6-inh 0
CYP2d6-sub 0.149
CYP3a4-inh 0.016
CYP3a4-sub 0.181
Excretion
CL 1.754
T12 0.115
Toxicity
hERG 0.037
Ames 0.14
ROA 0.171
SkinSen 0.022
Carcinogencity 0.021
EI 0.004
Respiratory 0.462
NR-Aromatase 0.064
Antiviral Prediction
Antiviral Yes
Prediction 0.729976
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