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

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Chemoinformaics analysis of SKIMMIANINE


Physiochemical Properties
Molecular Weight 259.261 nRot 3
Heavy Atom Molecular Weight 246.157 nRig 15
Exact Molecular Weight 259.084 nRing 3
Solubility: LogS -3.358 nHRing 2
Solubility: LogP 2.585 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 5 APOL 36.3563
nHD 0 BPOL 21.1257
Medicinal Chemistry Properties
QED 0.723
Synth 2.523
Natural Product Likeliness 0.891
NR-PPAR-gamma 0.923
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.766
Distribution
MDCK 0.0000343
BBB 0.239
PPB 0.866043
VDSS 0.413
Metabolism
FU 0.0947906
CYP1A2-inh 0.963
CYP1A2-sub 0.966
CYP2c19-inh 0.863
CYP2c19-sub 0.822
CYP2c9-inh 0.52
CYP2c9-sub 0.866
CYP2d6-inh 0.486
CYP2d6-sub 0.907
CYP3a4-inh 0.749
CYP3a4-sub 0.663
Excretion
CL 8.747
T12 0.555
Toxicity
hERG 0.068
Ames 0.635
ROA 0.739
SkinSen 0.449
Carcinogencity 0.667
EI 0.087
Respiratory 0.903
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.702761
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)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
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