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

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Chemoinformaics analysis of Saponin B


Physiochemical Properties
Molecular Weight 927.135 nRot 9
Heavy Atom Molecular Weight 848.511 nRig 45
Exact Molecular Weight 926.524 nRing 8
Solubility: LogS -3.033 nHRing 3
Solubility: LogP 2.949 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 143 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 16 APOL 145.804
nHD 10 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.117
Synth 6.22
Natural Product Likeliness 2.495
NR-PPAR-gamma 0.843
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.297
Pgp-sub 0.001
HIA 0.977
CACO-2 -5.878
Distribution
MDCK 0.000117689
BBB 0.079
PPB 0.855326
VDSS 0.313
Metabolism
FU 0.0948236
CYP1A2-inh 0
CYP1A2-sub 0.084
CYP2c19-inh 0
CYP2c19-sub 0.306
CYP2c9-inh 0
CYP2c9-sub 0.087
CYP2d6-inh 0
CYP2d6-sub 0.105
CYP3a4-inh 0.015
CYP3a4-sub 0.02
Excretion
CL 0.676
T12 0.018
Toxicity
hERG 0.001
Ames 0.096
ROA 0.2
SkinSen 0.001
Carcinogencity 0.016
EI 0.002
Respiratory 0.347
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.849526
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