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

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Chemoinformaics analysis of Shinjulactone L


Physiochemical Properties
Molecular Weight 406.475 nRot 1
Heavy Atom Molecular Weight 376.235 nRig 24
Exact Molecular Weight 406.199 nRing 4
Solubility: LogS -2.762 nHRing 1
Solubility: LogP 2.267 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 62.3578
nHD 1 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.66
Synth 5.255
Natural Product Likeliness 3.067
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.949
Pgp-sub 0.991
HIA 0.02
CACO-2 -5.147
Distribution
MDCK 0.000116302
BBB 0.692
PPB 0.395471
VDSS 0.605
Metabolism
FU 0.431409
CYP1A2-inh 0.011
CYP1A2-sub 0.134
CYP2c19-inh 0.012
CYP2c19-sub 0.666
CYP2c9-inh 0.007
CYP2c9-sub 0.044
CYP2d6-inh 0.004
CYP2d6-sub 0.084
CYP3a4-inh 0.338
CYP3a4-sub 0.562
Excretion
CL 8.061
T12 0.776
Toxicity
hERG 0.028
Ames 0.017
ROA 0.606
SkinSen 0.15
Carcinogencity 0.094
EI 0.107
Respiratory 0.971
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.619585
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