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

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Chemoinformaics analysis of TEPHRINONE


Physiochemical Properties
Molecular Weight 338.403 nRot 4
Heavy Atom Molecular Weight 316.227 nRig 19
Exact Molecular Weight 338.152 nRing 3
Solubility: LogS -4.482 nHRing 1
Solubility: LogP 5.416 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 52.9474
nHD 1 BPOL 26.4106
Medicinal Chemistry Properties
QED 0.827
Synth 3.046
Natural Product Likeliness 2.025
NR-PPAR-gamma 0.895
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.225
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.663
Distribution
MDCK 0.0000175
BBB 0.153
PPB 0.97544
VDSS 0.755
Metabolism
FU 0.032548
CYP1A2-inh 0.62
CYP1A2-sub 0.817
CYP2c19-inh 0.969
CYP2c19-sub 0.548
CYP2c9-inh 0.935
CYP2c9-sub 0.938
CYP2d6-inh 0.73
CYP2d6-sub 0.677
CYP3a4-inh 0.749
CYP3a4-sub 0.266
Excretion
CL 11.289
T12 0.079
Toxicity
hERG 0.048
Ames 0.078
ROA 0.647
SkinSen 0.595
Carcinogencity 0.23
EI 0.315
Respiratory 0.896
NR-Aromatase 0.291
Antiviral Prediction
Antiviral Yes
Prediction 0.772332
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A database of all the medicinal plants having PAN India presence.
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