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

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Chemoinformaics analysis of ARCTINONE-A


Physiochemical Properties
Molecular Weight 262.355 nRot 3
Heavy Atom Molecular Weight 252.275 nRig 12
Exact Molecular Weight 262.012 nRing 2
Solubility: LogS -4.43 nHRing 2
Solubility: LogP 3.755 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 4 APOL 35.7819
nHD 1 BPOL 15.8201
Medicinal Chemistry Properties
QED 0.682
Synth 2.969
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.263
Distribution
MDCK 0.0000113
BBB 0.009
PPB 0.99784
VDSS 1.142
Metabolism
FU 0.0155642
CYP1A2-inh 0.98
CYP1A2-sub 0.41
CYP2c19-inh 0.941
CYP2c19-sub 0.148
CYP2c9-inh 0.912
CYP2c9-sub 0.505
CYP2d6-inh 0.287
CYP2d6-sub 0.646
CYP3a4-inh 0.811
CYP3a4-sub 0.437
Excretion
CL 1.198
T12 0.028
Toxicity
hERG 0.004
Ames 0.785
ROA 0.058
SkinSen 0.906
Carcinogencity 0.664
EI 0.977
Respiratory 0.658
NR-Aromatase 0.903
Antiviral Prediction
Antiviral No
Prediction 0.729691
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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