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

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Chemoinformaics analysis of CHICORIC-ACID


Physiochemical Properties
Molecular Weight 410.419 nRot 7
Heavy Atom Molecular Weight 384.211 nRig 15
Exact Molecular Weight 410.158 nRing 2
Solubility: LogS -1.781 nHRing 0
Solubility: LogP 1.585 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 57.9546
nHD 5 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.188
Synth 3.906
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.578
HIA 0.958
CACO-2 -5.591
Distribution
MDCK 0.0000126
BBB 0.69
PPB 0.903502
VDSS 0.885
Metabolism
FU 0.0960773
CYP1A2-inh 0.069
CYP1A2-sub 0.126
CYP2c19-inh 0.074
CYP2c19-sub 0.112
CYP2c9-inh 0.159
CYP2c9-sub 0.863
CYP2d6-inh 0.021
CYP2d6-sub 0.199
CYP3a4-inh 0.133
CYP3a4-sub 0.144
Excretion
CL 13.536
T12 0.872
Toxicity
hERG 0.067
Ames 0.041
ROA 0.041
SkinSen 0.484
Carcinogencity 0.09
EI 0.011
Respiratory 0.023
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.653025
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

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  • Aromatic–Aromatic Interactions Database (A2ID)
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