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

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Chemoinformaics analysis of Ardisiaquinone


Physiochemical Properties
Molecular Weight 586.678 nRot 17
Heavy Atom Molecular Weight 544.342 nRig 16
Exact Molecular Weight 586.278 nRing 2
Solubility: LogS -3.07 nHRing 0
Solubility: LogP 6.791 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 89.4653
nHD 2 BPOL 50.8147
Medicinal Chemistry Properties
QED 0.042
Synth 3.45
Natural Product Likeliness 1.047
NR-PPAR-gamma 0.821
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.969
Pgp-sub 0.139
HIA 0.061
CACO-2 -5.261
Distribution
MDCK 0.0000233
BBB 0.002
PPB 1.01636
VDSS 0.724
Metabolism
FU 0.0183486
CYP1A2-inh 0.235
CYP1A2-sub 0.166
CYP2c19-inh 0.374
CYP2c19-sub 0.06
CYP2c9-inh 0.383
CYP2c9-sub 0.665
CYP2d6-inh 0.117
CYP2d6-sub 0.176
CYP3a4-inh 0.111
CYP3a4-sub 0.05
Excretion
CL 0.634
T12 0.855
Toxicity
hERG 0.001
Ames 0.044
ROA 0.05
SkinSen 0.984
Carcinogencity 0.135
EI 0.93
Respiratory 0.237
NR-Aromatase 0.878
Antiviral Prediction
Antiviral Yes
Prediction 0.771994
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A database of all the medicinal plants having PAN India presence.
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