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

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Chemoinformaics analysis of Ketolactone


Physiochemical Properties
Molecular Weight 240.258 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 240.079 nRing 3
Solubility: LogS -5.626 nHRing 1
Solubility: LogP 3.897 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 35.4575
nHD 0 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.656
Synth 2.99
Natural Product Likeliness 0.463
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.926
HIA 0.013
CACO-2 -5.009
Distribution
MDCK 0.00000748
BBB 0.053
PPB 0.917586
VDSS 0.804
Metabolism
FU 0.0702014
CYP1A2-inh 0.977
CYP1A2-sub 0.908
CYP2c19-inh 0.434
CYP2c19-sub 0.173
CYP2c9-inh 0.473
CYP2c9-sub 0.83
CYP2d6-inh 0.629
CYP2d6-sub 0.632
CYP3a4-inh 0.349
CYP3a4-sub 0.138
Excretion
CL 2.652
T12 0.241
Toxicity
hERG 0.013
Ames 0.437
ROA 0.182
SkinSen 0.942
Carcinogencity 0.281
EI 0.976
Respiratory 0.465
NR-Aromatase 0.817
Antiviral Prediction
Antiviral Yes
Prediction 0.709837
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A database of all the medicinal plants having PAN India presence.
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