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

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Chemoinformaics analysis of ELSHOLTZIAKETONE


Physiochemical Properties
Molecular Weight 166.22 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -3.161 nHRing 1
Solubility: LogP 2.98 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 27.6391
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.646
Synth 2.49
Natural Product Likeliness 0.313
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.018
HIA 0.004
CACO-2 -4.4
Distribution
MDCK 0.0000349
BBB 0.812
PPB 0.90775
VDSS 1.895
Metabolism
FU 0.238921
CYP1A2-inh 0.914
CYP1A2-sub 0.628
CYP2c19-inh 0.889
CYP2c19-sub 0.391
CYP2c9-inh 0.759
CYP2c9-sub 0.533
CYP2d6-inh 0.018
CYP2d6-sub 0.392
CYP3a4-inh 0.047
CYP3a4-sub 0.224
Excretion
CL 11.976
T12 0.715
Toxicity
hERG 0.014
Ames 0.074
ROA 0.502
SkinSen 0.07
Carcinogencity 0.821
EI 0.98
Respiratory 0.948
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.903166
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A database of all the medicinal plants having PAN India presence.
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