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Chemoinformaics analysis of Deutzicoside B


Physiochemical Properties
Molecular Weight 913.108 nRot 8
Heavy Atom Molecular Weight 836.5 nRig 45
Exact Molecular Weight 912.508 nRing 8
Solubility: LogS -3.097 nHRing 3
Solubility: LogP 2.625 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 140 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 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 142.8
nHD 10 BPOL 87.5277
Medicinal Chemistry Properties
QED 0.122
Synth 6.3
Natural Product Likeliness 2.687
NR-PPAR-gamma 0.927
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.064
Pgp-sub 0.002
HIA 0.985
CACO-2 -5.854
Distribution
MDCK 0.000106243
BBB 0.076
PPB 0.805492
VDSS 0.22
Metabolism
FU 0.165834
CYP1A2-inh 0
CYP1A2-sub 0.067
CYP2c19-inh 0
CYP2c19-sub 0.252
CYP2c9-inh 0
CYP2c9-sub 0.088
CYP2d6-inh 0
CYP2d6-sub 0.104
CYP3a4-inh 0.018
CYP3a4-sub 0.017
Excretion
CL 0.755
T12 0.015
Toxicity
hERG 0.001
Ames 0.086
ROA 0.387
SkinSen 0.001
Carcinogencity 0.02
EI 0.002
Respiratory 0.589
NR-Aromatase 0.866
Antiviral Prediction
Antiviral Yes
Prediction 0.857827
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