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

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Chemoinformaics analysis of Evonoside


Physiochemical Properties
Molecular Weight 844.945 nRot 9
Heavy Atom Molecular Weight 780.433 nRig 43
Exact Molecular Weight 844.409 nRing 8
Solubility: LogS -1.578 nHRing 4
Solubility: LogP -1.087 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 123 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 125.581
nHD 10 BPOL 77.2253
Medicinal Chemistry Properties
QED 0.134
Synth 6.125
Natural Product Likeliness 1.946
NR-PPAR-gamma 0.472
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.063
Pgp-sub 0.126
HIA 0.999
CACO-2 -6.362
Distribution
MDCK 0.000237205
BBB 0.132
PPB 0.852659
VDSS 0.076
Metabolism
FU 0.117435
CYP1A2-inh 0
CYP1A2-sub 0.059
CYP2c19-inh 0.001
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.08
CYP2d6-inh 0
CYP2d6-sub 0.131
CYP3a4-inh 0.006
CYP3a4-sub 0.016
Excretion
CL 0.448
T12 0.06
Toxicity
hERG 0.054
Ames 0.092
ROA 0.982
SkinSen 0.007
Carcinogencity 0.047
EI 0.002
Respiratory 0.275
NR-Aromatase 0.857
Antiviral Prediction
Antiviral Yes
Prediction 0.858572
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A database of all the medicinal plants having PAN India presence.
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