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

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Chemoinformaics analysis of BETA-DIKETONE


Physiochemical Properties
Molecular Weight 210.232 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 14
Exact Molecular Weight 210.068 nRing 2
Solubility: LogS -3.772 nHRing 0
Solubility: LogP 2.745 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 31.6519
nHD 0 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.576
Synth 1.364
Natural Product Likeliness -0.219
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.093
Pgp-sub 0
HIA 0.007
CACO-2 -4.45
Distribution
MDCK 0.0000204
BBB 0.171
PPB 0.996867
VDSS 0.568
Metabolism
FU 0.0113915
CYP1A2-inh 0.986
CYP1A2-sub 0.138
CYP2c19-inh 0.887
CYP2c19-sub 0.073
CYP2c9-inh 0.785
CYP2c9-sub 0.134
CYP2d6-inh 0.015
CYP2d6-sub 0.076
CYP3a4-inh 0.022
CYP3a4-sub 0.163
Excretion
CL 4.327
T12 0.426
Toxicity
hERG 0.07
Ames 0.201
ROA 0.022
SkinSen 0.637
Carcinogencity 0.736
EI 0.989
Respiratory 0.07
NR-Aromatase 0.118
Antiviral Prediction
Antiviral No
Prediction 0.702928
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A database of all the medicinal plants having PAN India presence.
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