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

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Chemoinformaics analysis of Smiglaside A


Physiochemical Properties
Molecular Weight 778.713 nRot 15
Heavy Atom Molecular Weight 736.377 nRig 29
Exact Molecular Weight 778.232 nRing 4
Solubility: LogS -2.964 nHRing 2
Solubility: LogP 1.314 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 103.363
nHD 6 BPOL 61.2307
Medicinal Chemistry Properties
QED 0.077
Synth 5.065
Natural Product Likeliness 1.463
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.128
Pgp-sub 0.994
HIA 0.999
CACO-2 -6.174
Distribution
MDCK 0.000066
BBB 0.282
PPB 0.820475
VDSS 0.32
Metabolism
FU 0.130162
CYP1A2-inh 0.008
CYP1A2-sub 0.056
CYP2c19-inh 0.028
CYP2c19-sub 0.07
CYP2c9-inh 0.021
CYP2c9-sub 0.314
CYP2d6-inh 0.009
CYP2d6-sub 0.217
CYP3a4-inh 0.327
CYP3a4-sub 0.167
Excretion
CL 4.083
T12 0.896
Toxicity
hERG 0.117
Ames 0.377
ROA 0.043
SkinSen 0.229
Carcinogencity 0.128
EI 0.005
Respiratory 0.017
NR-Aromatase 0.721
Antiviral Prediction
Antiviral Yes
Prediction 0.782113
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