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

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Chemoinformaics analysis of Sugereoside


Physiochemical Properties
Molecular Weight 482.614 nRot 4
Heavy Atom Molecular Weight 440.278 nRig 26
Exact Molecular Weight 482.288 nRing 5
Solubility: LogS -2.15 nHRing 1
Solubility: LogP 0.711 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 77.8413
nHD 5 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.402
Synth 6.123
Natural Product Likeliness 3.223
NR-PPAR-gamma 0.102
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.34
Pgp-sub 0.039
HIA 0.8
CACO-2 -5.275
Distribution
MDCK 0.0000144
BBB 0.176
PPB 0.709589
VDSS 0.716
Metabolism
FU 0.271606
CYP1A2-inh 0.001
CYP1A2-sub 0.86
CYP2c19-inh 0.004
CYP2c19-sub 0.696
CYP2c9-inh 0.003
CYP2c9-sub 0.221
CYP2d6-inh 0.002
CYP2d6-sub 0.175
CYP3a4-inh 0.136
CYP3a4-sub 0.039
Excretion
CL 1.251
T12 0.268
Toxicity
hERG 0.009
Ames 0.278
ROA 0.152
SkinSen 0.013
Carcinogencity 0.033
EI 0.006
Respiratory 0.909
NR-Aromatase 0.897
Antiviral Prediction
Antiviral Yes
Prediction 0.846877
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