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Chemoinformaics analysis of Dipsacus saponin B


Physiochemical Properties
Molecular Weight 1221.39 nRot 14
Heavy Atom Molecular Weight 1124.62 nRig 57
Exact Molecular Weight 1220.62 nRing 10
Solubility: LogS -1.457 nHRing 5
Solubility: LogP -0.648 No. of Aliphatic Rings 10
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 181 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 5
No. of Carbon atom 59 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 25 APOL 183.394
nHD 15 BPOL 114.536
Medicinal Chemistry Properties
QED 0.066
Synth 7.251
Natural Product Likeliness 2.013
NR-PPAR-gamma 0.861
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.969
Pgp-sub 0.017
HIA 1
CACO-2 -6.305
Distribution
MDCK 0.000482732
BBB 0.105
PPB 0.67424
VDSS -0.314
Metabolism
FU 0.142916
CYP1A2-inh 0
CYP1A2-sub 0.053
CYP2c19-inh 0
CYP2c19-sub 0.069
CYP2c9-inh 0
CYP2c9-sub 0.026
CYP2d6-inh 0
CYP2d6-sub 0.059
CYP3a4-inh 0.007
CYP3a4-sub 0.002
Excretion
CL -0.093
T12 0.02
Toxicity
hERG 0.001
Ames 0.071
ROA 0.418
SkinSen 0
Carcinogencity 0.019
EI 0.001
Respiratory 0.025
NR-Aromatase 0.752
Antiviral Prediction
Antiviral Yes
Prediction 0.850844
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