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

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Chemoinformaics analysis of SWIETENINE


Physiochemical Properties
Molecular Weight 568.663 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 30
Exact Molecular Weight 568.267 nRing 5
Solubility: LogS -3.562 nHRing 2
Solubility: LogP 3.73 No. of Aliphatic Rings 4
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 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 3
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 1 BPOL 50.5443
Medicinal Chemistry Properties
QED 0.3
Synth 6.234
Natural Product Likeliness 2.289
NR-PPAR-gamma 0.69
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.11
HIA 0.061
CACO-2 -4.944
Distribution
MDCK 0.0000151
BBB 0.347
PPB 0.902557
VDSS 3.03
Metabolism
FU 0.0822088
CYP1A2-inh 0.015
CYP1A2-sub 0.15
CYP2c19-inh 0.332
CYP2c19-sub 0.121
CYP2c9-inh 0.72
CYP2c9-sub 0.023
CYP2d6-inh 0.019
CYP2d6-sub 0.075
CYP3a4-inh 0.876
CYP3a4-sub 0.538
Excretion
CL 8.267
T12 0.167
Toxicity
hERG 0.522
Ames 0.235
ROA 0.984
SkinSen 0.221
Carcinogencity 0.195
EI 0.024
Respiratory 0.98
NR-Aromatase 0.886
Antiviral Prediction
Antiviral Yes
Prediction 0.813252
OSADHI

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

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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