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

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Chemoinformaics analysis of INTEGERRENINE


Physiochemical Properties
Molecular Weight 534.701 nRot 8
Heavy Atom Molecular Weight 492.365 nRig 27
Exact Molecular Weight 534.321 nRing 4
Solubility: LogS -4.156 nHRing 2
Solubility: LogP 4.134 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 87.3833
nHD 3 BPOL 49.8947
Medicinal Chemistry Properties
QED 0.56
Synth 5.571
Natural Product Likeliness 0.905
NR-PPAR-gamma 0.152
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.019
HIA 0.005
CACO-2 -5.282
Distribution
MDCK 0.00000773
BBB 0.536
PPB 0.936892
VDSS 1.443
Metabolism
FU 0.0254808
CYP1A2-inh 0.046
CYP1A2-sub 0.126
CYP2c19-inh 0.881
CYP2c19-sub 0.899
CYP2c9-inh 0.947
CYP2c9-sub 0.843
CYP2d6-inh 0.448
CYP2d6-sub 0.875
CYP3a4-inh 0.956
CYP3a4-sub 0.732
Excretion
CL 2.918
T12 0.124
Toxicity
hERG 0.652
Ames 0.098
ROA 0.395
SkinSen 0.043
Carcinogencity 0.076
EI 0.005
Respiratory 0.817
NR-Aromatase 0.364
Antiviral Prediction
Antiviral Yes
Prediction 0.840184
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

  • Molecular Property Diagnostic Suite (MPDS)
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  • Aromatic–Aromatic Interactions Database (A2ID)
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