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

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Chemoinformaics analysis of AMBROSIC-ACID


Physiochemical Properties
Molecular Weight 264.321 nRot 2
Heavy Atom Molecular Weight 244.161 nRig 16
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -1.764 nHRing 2
Solubility: LogP 0.65 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 41.5939
nHD 1 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.776
Synth 5.949
Natural Product Likeliness 3.264
NR-PPAR-gamma 0.431
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.022
CACO-2 -5.163
Distribution
MDCK 0.000019
BBB 0.107
PPB 0.710702
VDSS 0.262
Metabolism
FU 0.234816
CYP1A2-inh 0.01
CYP1A2-sub 0.876
CYP2c19-inh 0.022
CYP2c19-sub 0.791
CYP2c9-inh 0.033
CYP2c9-sub 0.469
CYP2d6-inh 0.005
CYP2d6-sub 0.245
CYP3a4-inh 0.023
CYP3a4-sub 0.182
Excretion
CL 10.718
T12 0.815
Toxicity
hERG 0.016
Ames 0.091
ROA 0.413
SkinSen 0.074
Carcinogencity 0.908
EI 0.165
Respiratory 0.906
NR-Aromatase 0.097
Antiviral Prediction
Antiviral Yes
Prediction 0.798212
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)
  • Cation Aromatic Database (CAD)

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