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

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Chemoinformaics analysis of Saponarin


Physiochemical Properties
Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.718 nHRing 3
Solubility: LogP -0.301 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 10 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.142
Synth 4.717
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.141
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.995
HIA 0.947
CACO-2 -6.437
Distribution
MDCK 0.0000243
BBB 0.168
PPB 0.74902
VDSS 0.605
Metabolism
FU 0.212984
CYP1A2-inh 0.044
CYP1A2-sub 0.014
CYP2c19-inh 0.011
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.202
CYP2d6-inh 0.006
CYP2d6-sub 0.129
CYP3a4-inh 0.008
CYP3a4-sub 0.004
Excretion
CL 1.201
T12 0.676
Toxicity
hERG 0.408
Ames 0.533
ROA 0.015
SkinSen 0.219
Carcinogencity 0.052
EI 0.02
Respiratory 0.014
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.845801
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A database of all the medicinal plants having PAN India presence.
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