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Chemoinformaics analysis of Dregeoside A11


Physiochemical Properties
Molecular Weight 352.383 nRot 5
Heavy Atom Molecular Weight 328.191 nRig 13
Exact Molecular Weight 352.152 nRing 2
Solubility: LogS -3.068 nHRing 1
Solubility: LogP 2.853 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 51.677
nHD 2 BPOL 31.021
Medicinal Chemistry Properties
QED 0.778
Synth 3.727
Natural Product Likeliness 1.949
NR-PPAR-gamma 0.553
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.034
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.818
Distribution
MDCK 0.000042
BBB 0.924
PPB 0.857569
VDSS 0.611
Metabolism
FU 0.157474
CYP1A2-inh 0.075
CYP1A2-sub 0.089
CYP2c19-inh 0.017
CYP2c19-sub 0.63
CYP2c9-inh 0.02
CYP2c9-sub 0.873
CYP2d6-inh 0.034
CYP2d6-sub 0.287
CYP3a4-inh 0.136
CYP3a4-sub 0.256
Excretion
CL 6.42
T12 0.822
Toxicity
hERG 0.002
Ames 0.044
ROA 0.04
SkinSen 0.068
Carcinogencity 0.067
EI 0.022
Respiratory 0.017
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.582658
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