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

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Chemoinformaics analysis of COMMUNIC-ACID


Physiochemical Properties
Molecular Weight 320.473 nRot 5
Heavy Atom Molecular Weight 288.217 nRig 14
Exact Molecular Weight 320.235 nRing 2
Solubility: LogS -4.037 nHRing 0
Solubility: LogP 3.849 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 57.1434
nHD 2 BPOL 32.9706
Medicinal Chemistry Properties
QED 0.73
Synth 4.312
Natural Product Likeliness 3.195
NR-PPAR-gamma 0.933
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -5.132
Distribution
MDCK 0.0000128
BBB 0.541
PPB 0.920256
VDSS 0.501
Metabolism
FU 0.0425738
CYP1A2-inh 0.025
CYP1A2-sub 0.163
CYP2c19-inh 0.016
CYP2c19-sub 0.76
CYP2c9-inh 0.063
CYP2c9-sub 0.56
CYP2d6-inh 0.002
CYP2d6-sub 0.299
CYP3a4-inh 0.092
CYP3a4-sub 0.115
Excretion
CL 10.264
T12 0.69
Toxicity
hERG 0.006
Ames 0.011
ROA 0.066
SkinSen 0.192
Carcinogencity 0.135
EI 0.205
Respiratory 0.937
NR-Aromatase 0.055
Antiviral Prediction
Antiviral Yes
Prediction 0.602832
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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