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Chemoinformaics analysis of  Chikusetsusaponin-Lt-8


Physiochemical Properties
Molecular Weight 783.009 nRot 10
Heavy Atom Molecular Weight 712.449 nRig 34
Exact Molecular Weight 782.482 nRing 6
Solubility: LogS -3.272 nHRing 2
Solubility: LogP 3.089 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 125 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 127.242
nHD 8 BPOL 78.0365
Medicinal Chemistry Properties
QED 0.118
Synth 5.884
Natural Product Likeliness 2.264
NR-PPAR-gamma 0.334
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.011
HIA 0.952
CACO-2 -5.319
Distribution
MDCK 0.0000728
BBB 0.072
PPB 0.852774
VDSS 0.486
Metabolism
FU 0.0719631
CYP1A2-inh 0
CYP1A2-sub 0.099
CYP2c19-inh 0
CYP2c19-sub 0.747
CYP2c9-inh 0
CYP2c9-sub 0.08
CYP2d6-inh 0
CYP2d6-sub 0.111
CYP3a4-inh 0.011
CYP3a4-sub 0.041
Excretion
CL 0.893
T12 0.036
Toxicity
hERG 0.011
Ames 0.095
ROA 0.629
SkinSen 0.008
Carcinogencity 0.007
EI 0.003
Respiratory 0.197
NR-Aromatase 0.826
Antiviral Prediction
Antiviral Yes
Prediction 0.837004
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