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

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Chemoinformaics analysis of SWIETEMAHONOLIDE


Physiochemical Properties
Molecular Weight 568.663 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 32
Exact Molecular Weight 568.267 nRing 6
Solubility: LogS -4.984 nHRing 3
Solubility: LogP 3.636 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 87.3297
nHD 0 BPOL 52.2803
Medicinal Chemistry Properties
QED 0.215
Synth 6.598
Natural Product Likeliness 3.114
NR-PPAR-gamma 0.845
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.002
HIA 0.026
CACO-2 -5.025
Distribution
MDCK 0.0000208
BBB 0.825
PPB 0.901456
VDSS 3.637
Metabolism
FU 0.0792222
CYP1A2-inh 0.007
CYP1A2-sub 0.318
CYP2c19-inh 0.294
CYP2c19-sub 0.644
CYP2c9-inh 0.776
CYP2c9-sub 0.045
CYP2d6-inh 0.019
CYP2d6-sub 0.141
CYP3a4-inh 0.848
CYP3a4-sub 0.702
Excretion
CL 16.169
T12 0.062
Toxicity
hERG 0.1
Ames 0.018
ROA 0.986
SkinSen 0.022
Carcinogencity 0.069
EI 0.054
Respiratory 0.986
NR-Aromatase 0.732
Antiviral Prediction
Antiviral Yes
Prediction 0.817012
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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