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

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Chemoinformaics analysis of Azukisaponin I


Physiochemical Properties
Molecular Weight 780.993 nRot 6
Heavy Atom Molecular Weight 712.449 nRig 39
Exact Molecular Weight 780.466 nRing 7
Solubility: LogS -3.59 nHRing 2
Solubility: LogP 3.445 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 123 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 13 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 13 No. of Arom Bond 0
nHA 12 APOL 125.908
nHD 8 BPOL 76.0301
Medicinal Chemistry Properties
QED 0.144
Synth 5.818
Natural Product Likeliness 2.757
NR-PPAR-gamma 0.927
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.023
Pgp-sub 0.001
HIA 0.926
CACO-2 -5.545
Distribution
MDCK 0.0000604
BBB 0.114
PPB 0.901457
VDSS 0.574
Metabolism
FU 0.0867509
CYP1A2-inh 0
CYP1A2-sub 0.092
CYP2c19-inh 0
CYP2c19-sub 0.47
CYP2c9-inh 0.001
CYP2c9-sub 0.162
CYP2d6-inh 0
CYP2d6-sub 0.132
CYP3a4-inh 0.011
CYP3a4-sub 0.019
Excretion
CL 0.753
T12 0.034
Toxicity
hERG 0.002
Ames 0.059
ROA 0.226
SkinSen 0.003
Carcinogencity 0.01
EI 0.003
Respiratory 0.762
NR-Aromatase 0.842
Antiviral Prediction
Antiviral Yes
Prediction 0.851487
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