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

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Chemoinformaics analysis of AURANETIN


Physiochemical Properties
Molecular Weight 372.373 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 372.121 nRing 3
Solubility: LogS -4.689 nHRing 1
Solubility: LogP 3.123 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 52.3499
nHD 0 BPOL 31.3481
Medicinal Chemistry Properties
QED 0.655
Synth 2.252
Natural Product Likeliness 0.642
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.007
CACO-2 -4.544
Distribution
MDCK 0.0000479
BBB 0.074
PPB 0.719464
VDSS 0.942
Metabolism
FU 0.279786
CYP1A2-inh 0.325
CYP1A2-sub 0.977
CYP2c19-inh 0.761
CYP2c19-sub 0.878
CYP2c9-inh 0.752
CYP2c9-sub 0.919
CYP2d6-inh 0.009
CYP2d6-sub 0.911
CYP3a4-inh 0.686
CYP3a4-sub 0.72
Excretion
CL 5.174
T12 0.396
Toxicity
hERG 0.063
Ames 0.459
ROA 0.29
SkinSen 0.2
Carcinogencity 0.09
EI 0.048
Respiratory 0.204
NR-Aromatase 0.89
Antiviral Prediction
Antiviral Yes
Prediction 0.951677
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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