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

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Chemoinformaics analysis of PLASTOQUINONE-8


Physiochemical Properties
Molecular Weight 681.102 nRot 23
Heavy Atom Molecular Weight 608.526 nRig 15
Exact Molecular Weight 680.553 nRing 1
Solubility: LogS -5.35 nHRing 0
Solubility: LogP 15.809 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 122 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 48 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 129.773
nHD 0 BPOL 73.9669
Medicinal Chemistry Properties
QED 0.073
Synth 3.811
Natural Product Likeliness 1.09
NR-PPAR-gamma 0.412
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.986
Pgp-sub 0.259
HIA 0.009
CACO-2 -5.073
Distribution
MDCK 0.00000954
BBB 0.005
PPB 0.998043
VDSS 16.096
Metabolism
FU 0.0286274
CYP1A2-inh 0.125
CYP1A2-sub 0.113
CYP2c19-inh 0.138
CYP2c19-sub 0.086
CYP2c9-inh 0.239
CYP2c9-sub 0.995
CYP2d6-inh 0.023
CYP2d6-sub 0.43
CYP3a4-inh 0.411
CYP3a4-sub 0.121
Excretion
CL 9.728
T12 0.002
Toxicity
hERG 0.82
Ames 0.001
ROA 0.002
SkinSen 0.991
Carcinogencity 0.368
EI 0.038
Respiratory 0.002
NR-Aromatase 0.444
Antiviral Prediction
Antiviral Yes
Prediction 0.598672
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A database of all the medicinal plants having PAN India presence.
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