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

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Chemoinformaics analysis of 2,5-Octanedione


Physiochemical Properties
Molecular Weight 142.198 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -8.162 nHRing 0
Solubility: LogP 14.634 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.2991
nHD 0 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.062
Synth 1.945
Natural Product Likeliness 0.103
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.418
Distribution
MDCK 0.00000177
BBB 0.001
PPB 1.01637
VDSS 4.738
Metabolism
FU 0.00612266
CYP1A2-inh 0.022
CYP1A2-sub 0.107
CYP2c19-inh 0.089
CYP2c19-sub 0.042
CYP2c9-inh 0.012
CYP2c9-sub 0.975
CYP2d6-inh 0.024
CYP2d6-sub 0.006
CYP3a4-inh 0.134
CYP3a4-sub 0.009
Excretion
CL 4.611
T12 0.008
Toxicity
hERG 0.665
Ames 0.005
ROA 0.006
SkinSen 0.986
Carcinogencity 0.015
EI 0.913
Respiratory 0.433
NR-Aromatase 0.054
Antiviral Prediction
Antiviral No
Prediction 0.950314
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A database of all the medicinal plants having PAN India presence.
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