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Chemoinformaics analysis of Clematoside S


Physiochemical Properties
Molecular Weight 883.082 nRot 8
Heavy Atom Molecular Weight 808.49 nRig 45
Exact Molecular Weight 882.498 nRing 8
Solubility: LogS -3.921 nHRing 3
Solubility: LogP 2.717 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 136 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 62 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 46 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 15 APOL 138.995
nHD 9 BPOL 85.5213
Medicinal Chemistry Properties
QED 0.125
Synth 6.242
Natural Product Likeliness 2.57
NR-PPAR-gamma 0.25
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.881
Pgp-sub 0.014
HIA 0.902
CACO-2 -5.764
Distribution
MDCK 0.0000171
BBB 0.058
PPB 0.830035
VDSS 0.282
Metabolism
FU 0.127898
CYP1A2-inh 0
CYP1A2-sub 0.936
CYP2c19-inh 0.001
CYP2c19-sub 0.328
CYP2c9-inh 0.002
CYP2c9-sub 0.012
CYP2d6-inh 0.006
CYP2d6-sub 0.067
CYP3a4-inh 0.078
CYP3a4-sub 0.02
Excretion
CL 0.607
T12 0.726
Toxicity
hERG 0.064
Ames 0.099
ROA 0.074
SkinSen 0.102
Carcinogencity 0.034
EI 0.009
Respiratory 0.972
NR-Aromatase 0.744
Antiviral Prediction
Antiviral Yes
Prediction 0.840169
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