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

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Chemoinformaics analysis of SWERTISIN


Physiochemical Properties
Molecular Weight 446.408 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -3.776 nHRing 2
Solubility: LogP 1.038 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 6 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.33
Synth 3.908
Natural Product Likeliness 1.855
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.922
HIA 0.871
CACO-2 -5.747
Distribution
MDCK 0.000039
BBB 0.147
PPB 0.822371
VDSS 1.092
Metabolism
FU 0.160315
CYP1A2-inh 0.033
CYP1A2-sub 0.084
CYP2c19-inh 0.014
CYP2c19-sub 0.102
CYP2c9-inh 0.007
CYP2c9-sub 0.738
CYP2d6-inh 0.007
CYP2d6-sub 0.219
CYP3a4-inh 0.019
CYP3a4-sub 0.039
Excretion
CL 2.523
T12 0.421
Toxicity
hERG 0.032
Ames 0.678
ROA 0.076
SkinSen 0.06
Carcinogencity 0.06
EI 0.011
Respiratory 0.045
NR-Aromatase 0.911
Antiviral Prediction
Antiviral Yes
Prediction 0.929423
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A database of all the medicinal plants having PAN India presence.
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