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

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Chemoinformaics analysis of Coixenolide


Physiochemical Properties
Molecular Weight 590.974 nRot 31
Heavy Atom Molecular Weight 520.414 nRig 4
Exact Molecular Weight 590.527 nRing 0
Solubility: LogS -7.514 nHRing 0
Solubility: LogP 12.446 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 112 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 113.344
nHD 0 BPOL 75.4325
Medicinal Chemistry Properties
QED 0.046
Synth 3.322
Natural Product Likeliness 0.526
NR-PPAR-gamma 0.114
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.928
Distribution
MDCK 0.00000589
BBB 0.005
PPB 1.02748
VDSS 3.54
Metabolism
FU 0.0122279
CYP1A2-inh 0.052
CYP1A2-sub 0.121
CYP2c19-inh 0.11
CYP2c19-sub 0.042
CYP2c9-inh 0.05
CYP2c9-sub 0.969
CYP2d6-inh 0.086
CYP2d6-sub 0.013
CYP3a4-inh 0.302
CYP3a4-sub 0.031
Excretion
CL 5.121
T12 0.041
Toxicity
hERG 0.194
Ames 0.003
ROA 0.002
SkinSen 0.99
Carcinogencity 0.064
EI 0.221
Respiratory 0.244
NR-Aromatase 0.253
Antiviral Prediction
Antiviral Yes
Prediction 0.575457
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A database of all the medicinal plants having PAN India presence.
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