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

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Chemoinformaics analysis of REBAUDIOSIDE-D


Physiochemical Properties
Molecular Weight 1129.16 nRot 15
Heavy Atom Molecular Weight 1048.52 nRig 51
Exact Molecular Weight 1128.48 nRing 9
Solubility: LogS 0.238 nHRing 5
Solubility: LogP -3.648 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 158 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 78 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 5
No. of Carbon atom 50 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 28 APOL 159.299
nHD 17 BPOL 98.4846
Medicinal Chemistry Properties
QED 0.041
Synth 3.806
Natural Product Likeliness 1.367
NR-PPAR-gamma 0.287
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.674
HIA 1
CACO-2 -6.709
Distribution
MDCK 0.0021598
BBB 0.383
PPB 0.195524
VDSS -0.308
Metabolism
FU 0.327436
CYP1A2-inh 0
CYP1A2-sub 0.036
CYP2c19-inh 0
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.011
CYP2d6-inh 0
CYP2d6-sub 0.035
CYP3a4-inh 0.017
CYP3a4-sub 0
Excretion
CL -0.23
T12 0.087
Toxicity
hERG 0.003
Ames 0.073
ROA 0.276
SkinSen 0
Carcinogencity 0.015
EI 0.001
Respiratory 0.001
NR-Aromatase 0.7
Antiviral Prediction
Antiviral Yes
Prediction 0.775444
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