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

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Chemoinformaics analysis of 4-Hydroxychalcone


Physiochemical Properties
Molecular Weight 224.259 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 224.084 nRing 2
Solubility: LogS -3.399 nHRing 0
Solubility: LogP 3.054 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 34.6555
nHD 1 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.641
Synth 1.642
Natural Product Likeliness 0.273
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.692
Distribution
MDCK 0.0000162
BBB 0.454
PPB 0.992224
VDSS 0.705
Metabolism
FU 0.0107534
CYP1A2-inh 0.979
CYP1A2-sub 0.126
CYP2c19-inh 0.929
CYP2c19-sub 0.081
CYP2c9-inh 0.751
CYP2c9-sub 0.917
CYP2d6-inh 0.192
CYP2d6-sub 0.725
CYP3a4-inh 0.107
CYP3a4-sub 0.228
Excretion
CL 9.484
T12 0.896
Toxicity
hERG 0.046
Ames 0.746
ROA 0.662
SkinSen 0.941
Carcinogencity 0.528
EI 0.987
Respiratory 0.739
NR-Aromatase 0.336
Antiviral Prediction
Antiviral No
Prediction 0.726105
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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