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

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Chemoinformaics analysis of Helonioside A


Physiochemical Properties
Molecular Weight 694.639 nRot 13
Heavy Atom Molecular Weight 656.335 nRig 27
Exact Molecular Weight 694.211 nRing 4
Solubility: LogS -2.025 nHRing 2
Solubility: LogP 0.026 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 49 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 17 No. of Arom Bond 12
nHA 17 APOL 92.4121
nHD 8 BPOL 52.0099
Medicinal Chemistry Properties
QED 0.088
Synth 4.875
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.993
HIA 0.994
CACO-2 -6.428
Distribution
MDCK 0.0000637
BBB 0.399
PPB 0.907683
VDSS 0.387
Metabolism
FU 0.0639255
CYP1A2-inh 0.01
CYP1A2-sub 0.075
CYP2c19-inh 0.018
CYP2c19-sub 0.215
CYP2c9-inh 0.003
CYP2c9-sub 0.535
CYP2d6-inh 0.002
CYP2d6-sub 0.285
CYP3a4-inh 0.049
CYP3a4-sub 0.061
Excretion
CL 5.527
T12 0.803
Toxicity
hERG 0.126
Ames 0.298
ROA 0.045
SkinSen 0.637
Carcinogencity 0.118
EI 0.004
Respiratory 0.024
NR-Aromatase 0.802
Antiviral Prediction
Antiviral Yes
Prediction 0.644018
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