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

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Chemoinformaics analysis of Coronaric acid


Physiochemical Properties
Molecular Weight 296.451 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 6
Exact Molecular Weight 296.235 nRing 1
Solubility: LogS -1.064 nHRing 1
Solubility: LogP 1.876 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 53.8034
nHD 1 BPOL 34.7066
Medicinal Chemistry Properties
QED 0.597
Synth 1.289
Natural Product Likeliness -1.235
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.477
Distribution
MDCK 0.0000265
BBB 0.982
PPB 0.171194
VDSS 4.04
Metabolism
FU 0.712198
CYP1A2-inh 0.279
CYP1A2-sub 0.783
CYP2c19-inh 0.031
CYP2c19-sub 0.971
CYP2c9-inh 0.005
CYP2c9-sub 0.081
CYP2d6-inh 0.918
CYP2d6-sub 0.91
CYP3a4-inh 0.004
CYP3a4-sub 0.488
Excretion
CL 13.8
T12 0.67
Toxicity
hERG 0.106
Ames 0.012
ROA 0.915
SkinSen 0.793
Carcinogencity 0.119
EI 0.652
Respiratory 0.972
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.572473
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A database of all the medicinal plants having PAN India presence.
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