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Chemoinformaics analysis of Dipsacus saponin C


Physiochemical Properties
Molecular Weight 1353.51 nRot 16
Heavy Atom Molecular Weight 1248.67 nRig 63
Exact Molecular Weight 1352.66 nRing 11
Solubility: LogS -0.993 nHRing 6
Solubility: LogP -1.425 No. of Aliphatic Rings 11
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 198 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 94 No. of Aromatic Carbocycles 0
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 104 No. of Saturated Hetero Cycles 6
No. of Carbon atom 64 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 30 No. of Arom Bond 0
nHA 29 APOL 200.286
nHD 17 BPOL 126.034
Medicinal Chemistry Properties
QED 0.053
Synth 7.687
Natural Product Likeliness 1.88
NR-PPAR-gamma 0.885
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.92
Pgp-sub 0.021
HIA 1
CACO-2 -6.383
Distribution
MDCK 0.000798841
BBB 0.122
PPB 0.503694
VDSS -0.621
Metabolism
FU 0.151913
CYP1A2-inh 0
CYP1A2-sub 0.031
CYP2c19-inh 0
CYP2c19-sub 0.053
CYP2c9-inh 0
CYP2c9-sub 0.018
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.005
CYP3a4-sub 0
Excretion
CL -0.736
T12 0.014
Toxicity
hERG 0.001
Ames 0.06
ROA 0.431
SkinSen 0
Carcinogencity 0.015
EI 0
Respiratory 0.012
NR-Aromatase 0.728
Antiviral Prediction
Antiviral Yes
Prediction 0.860655
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