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

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Chemoinformaics analysis of Smilageninoside


Physiochemical Properties
Molecular Weight 740.928 nRot 6
Heavy Atom Molecular Weight 676.416 nRig 42
Exact Molecular Weight 740.435 nRing 8
Solubility: LogS -3.847 nHRing 4
Solubility: LogP 2.055 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 116 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 118.231
nHD 7 BPOL 74.6212
Medicinal Chemistry Properties
QED 0.194
Synth 6.198
Natural Product Likeliness 2.567
NR-PPAR-gamma 0.522
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.156
HIA 0.925
CACO-2 -5.554
Distribution
MDCK 0.000097
BBB 0.013
PPB 0.902756
VDSS 0.407
Metabolism
FU 0.0462813
CYP1A2-inh 0.001
CYP1A2-sub 0.747
CYP2c19-inh 0.002
CYP2c19-sub 0.282
CYP2c9-inh 0.007
CYP2c9-sub 0.012
CYP2d6-inh 0.001
CYP2d6-sub 0.114
CYP3a4-inh 0.026
CYP3a4-sub 0.118
Excretion
CL 1.555
T12 0.646
Toxicity
hERG 0.524
Ames 0.102
ROA 0.112
SkinSen 0.943
Carcinogencity 0.128
EI 0.008
Respiratory 0.977
NR-Aromatase 0.636
Antiviral Prediction
Antiviral Yes
Prediction 0.864961
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