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

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Chemoinformaics analysis of  Speciofoline


Physiochemical Properties
Molecular Weight 400.475 nRot 4
Heavy Atom Molecular Weight 372.251 nRig 23
Exact Molecular Weight 400.2 nRing 4
Solubility: LogS -3.084 nHRing 3
Solubility: LogP 2.664 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 61.6202
nHD 2 BPOL 35.5778
Medicinal Chemistry Properties
QED 0.458
Synth 4.871
Natural Product Likeliness 2.012
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.175
Pgp-sub 0.003
HIA 0.02
CACO-2 -4.745
Distribution
MDCK 0.0000159
BBB 0.996
PPB 0.753972
VDSS 1.294
Metabolism
FU 0.349199
CYP1A2-inh 0.044
CYP1A2-sub 0.743
CYP2c19-inh 0.32
CYP2c19-sub 0.934
CYP2c9-inh 0.329
CYP2c9-sub 0.471
CYP2d6-inh 0.933
CYP2d6-sub 0.846
CYP3a4-inh 0.856
CYP3a4-sub 0.913
Excretion
CL 13.404
T12 0.521
Toxicity
hERG 0.288
Ames 0.098
ROA 0.508
SkinSen 0.107
Carcinogencity 0.77
EI 0.007
Respiratory 0.921
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.535315
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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