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

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Chemoinformaics analysis of Azukisaponin VI


Physiochemical Properties
Molecular Weight 1135.26 nRot 13
Heavy Atom Molecular Weight 1048.57 nRig 52
Exact Molecular Weight 1134.55 nRing 9
Solubility: LogS -1.104 nHRing 4
Solubility: LogP -1.889 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 79 No. of Aromatic Carbocycles 0
nHetero 25 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 25 No. of Arom Bond 0
nHA 24 APOL 167.574
nHD 15 BPOL 101.9
Medicinal Chemistry Properties
QED 0.05
Synth 6.954
Natural Product Likeliness 2.145
NR-PPAR-gamma 0.908
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.762
Pgp-sub 0.05
HIA 1
CACO-2 -6.537
Distribution
MDCK 0.000553721
BBB 0.151
PPB 0.654428
VDSS -0.175
Metabolism
FU 0.146914
CYP1A2-inh 0
CYP1A2-sub 0.068
CYP2c19-inh 0
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.029
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.01
CYP3a4-sub 0
Excretion
CL 0.144
T12 0.054
Toxicity
hERG 0.003
Ames 0.062
ROA 0.104
SkinSen 0
Carcinogencity 0.022
EI 0.001
Respiratory 0.01
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.844794
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