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

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Chemoinformaics analysis of SOYASAPONIN-BETA-A


Physiochemical Properties
Molecular Weight 1039.22 nRot 10
Heavy Atom Molecular Weight 956.563 nRig 53
Exact Molecular Weight 1038.54 nRing 9
Solubility: LogS -3.454 nHRing 4
Solubility: LogP 2.777 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 155 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 3
No. of Carbon atom 53 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 19 APOL 159.227
nHD 10 BPOL 97.887
Medicinal Chemistry Properties
QED 0.085
Synth 6.855
Natural Product Likeliness 2.274
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.987
Pgp-sub 0.001
HIA 0.953
CACO-2 -5.6
Distribution
MDCK 0.000104836
BBB 0.077
PPB 0.801653
VDSS 0.195
Metabolism
FU 0.0876275
CYP1A2-inh 0
CYP1A2-sub 0.269
CYP2c19-inh 0
CYP2c19-sub 0.261
CYP2c9-inh 0
CYP2c9-sub 0.025
CYP2d6-inh 0
CYP2d6-sub 0.087
CYP3a4-inh 0.016
CYP3a4-sub 0.025
Excretion
CL 0.152
T12 0.032
Toxicity
hERG 0.001
Ames 0.14
ROA 0.582
SkinSen 0.003
Carcinogencity 0.088
EI 0.001
Respiratory 0.223
NR-Aromatase 0.711
Antiviral Prediction
Antiviral Yes
Prediction 0.851669
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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