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

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Chemoinformaics analysis of Smiglaside E


Physiochemical Properties
Molecular Weight 924.858 nRot 18
Heavy Atom Molecular Weight 876.474 nRig 37
Exact Molecular Weight 924.269 nRing 5
Solubility: LogS -3.766 nHRing 2
Solubility: LogP 3.321 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 66 No. of Aromatic Carbocycles 3
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 45 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 21 No. of Arom Bond 18
nHA 21 APOL 123.998
nHD 6 BPOL 69.8539
Medicinal Chemistry Properties
QED 0.06
Synth 5.387
Natural Product Likeliness 1.232
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.109
Pgp-sub 0.994
HIA 0.995
CACO-2 -6.098
Distribution
MDCK 0.0000663
BBB 0.032
PPB 1.00145
VDSS 0.389
Metabolism
FU 0.0481593
CYP1A2-inh 0.033
CYP1A2-sub 0.055
CYP2c19-inh 0.295
CYP2c19-sub 0.056
CYP2c9-inh 0.766
CYP2c9-sub 0.235
CYP2d6-inh 0.391
CYP2d6-sub 0.173
CYP3a4-inh 0.846
CYP3a4-sub 0.284
Excretion
CL 3.909
T12 0.958
Toxicity
hERG 0.226
Ames 0.576
ROA 0.052
SkinSen 0.972
Carcinogencity 0.098
EI 0.022
Respiratory 0.013
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.867264
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