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

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Chemoinformaics analysis of Azukisaponin II


Physiochemical Properties
Molecular Weight 796.992 nRot 7
Heavy Atom Molecular Weight 728.448 nRig 39
Exact Molecular Weight 796.461 nRing 7
Solubility: LogS -3.611 nHRing 2
Solubility: LogP 2.548 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 124 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 13 APOL 126.71
nHD 9 BPOL 76.0301
Medicinal Chemistry Properties
QED 0.132
Synth 5.929
Natural Product Likeliness 2.728
NR-PPAR-gamma 0.275
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.949
Pgp-sub 0.003
HIA 0.89
CACO-2 -5.904
Distribution
MDCK 0.0000149
BBB 0.105
PPB 0.814704
VDSS 0.293
Metabolism
FU 0.112804
CYP1A2-inh 0.001
CYP1A2-sub 0.402
CYP2c19-inh 0.001
CYP2c19-sub 0.332
CYP2c9-inh 0.002
CYP2c9-sub 0.022
CYP2d6-inh 0.003
CYP2d6-sub 0.074
CYP3a4-inh 0.065
CYP3a4-sub 0.023
Excretion
CL 0.767
T12 0.793
Toxicity
hERG 0.054
Ames 0.085
ROA 0.143
SkinSen 0.112
Carcinogencity 0.038
EI 0.01
Respiratory 0.969
NR-Aromatase 0.75
Antiviral Prediction
Antiviral Yes
Prediction 0.843799
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