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

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Chemoinformaics analysis of PLASTOQUINONE A


Physiochemical Properties
Molecular Weight 749.221 nRot 26
Heavy Atom Molecular Weight 668.581 nRig 16
Exact Molecular Weight 748.616 nRing 1
Solubility: LogS -5.642 nHRing 0
Solubility: LogP 17.497 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 135 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 53 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 143.457
nHD 0 BPOL 81.9926
Medicinal Chemistry Properties
QED 0.059
Synth 3.914
Natural Product Likeliness 0.991
NR-PPAR-gamma 0.23
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.987
Pgp-sub 0.325
HIA 0.014
CACO-2 -5.195
Distribution
MDCK 0.00000862
BBB 0.003
PPB 1.01272
VDSS 17.812
Metabolism
FU 0.0261748
CYP1A2-inh 0.086
CYP1A2-sub 0.097
CYP2c19-inh 0.111
CYP2c19-sub 0.07
CYP2c9-inh 0.158
CYP2c9-sub 0.996
CYP2d6-inh 0.007
CYP2d6-sub 0.22
CYP3a4-inh 0.361
CYP3a4-sub 0.105
Excretion
CL 9.306
T12 0.001
Toxicity
hERG 0.822
Ames 0.001
ROA 0.001
SkinSen 0.994
Carcinogencity 0.371
EI 0.024
Respiratory 0.001
NR-Aromatase 0.377
Antiviral Prediction
Antiviral Yes
Prediction 0.633044
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A database of all the medicinal plants having PAN India presence.
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