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

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Chemoinformaics analysis of NEOABIETINIC-ACID


Physiochemical Properties
Molecular Weight 972.679 nRot 8
Heavy Atom Molecular Weight 940.423 nRig 49
Exact Molecular Weight 972.108 nRing 7
Solubility: LogS -3.124 nHRing 3
Solubility: LogP 0.43 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 69 No. of Aromatic Carbocycles 4
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 28 No. of Arom Bond 24
nHA 26 APOL 112.263
nHD 15 BPOL 48.5946
Medicinal Chemistry Properties
QED 0.041
Synth 6.897
Natural Product Likeliness 1.351
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.999
CACO-2 -7.043
Distribution
MDCK 0.00000557
BBB 0
PPB 0.829917
VDSS 0.492
Metabolism
FU 0.483927
CYP1A2-inh 0.007
CYP1A2-sub 0.002
CYP2c19-inh 0.004
CYP2c19-sub 0.016
CYP2c9-inh 0.119
CYP2c9-sub 0.02
CYP2d6-inh 0
CYP2d6-sub 0.048
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL 4.074
T12 0.98
Toxicity
hERG 0.001
Ames 0.06
ROA 0
SkinSen 0.871
Carcinogencity 0.014
EI 0.766
Respiratory 0.001
NR-Aromatase 0.103
Antiviral Prediction
Antiviral Yes
Prediction 0.739173
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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