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Chemoinformaics analysis of Calenduloside E


Physiochemical Properties
Molecular Weight 632.835 nRot 4
Heavy Atom Molecular Weight 576.387 nRig 34
Exact Molecular Weight 632.392 nRing 6
Solubility: LogS -3.623 nHRing 1
Solubility: LogP 5.236 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 101 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 7 APOL 104.678
nHD 5 BPOL 61.3876
Medicinal Chemistry Properties
QED 0.209
Synth 5.219
Natural Product Likeliness 2.987
NR-PPAR-gamma 0.75
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.061
CACO-2 -5.918
Distribution
MDCK 0.00000798
BBB 0.095
PPB 0.91229
VDSS 0.469
Metabolism
FU 0.0806802
CYP1A2-inh 0.002
CYP1A2-sub 0.409
CYP2c19-inh 0.005
CYP2c19-sub 0.522
CYP2c9-inh 0.036
CYP2c9-sub 0.271
CYP2d6-inh 0.019
CYP2d6-sub 0.102
CYP3a4-inh 0.056
CYP3a4-sub 0.028
Excretion
CL 0.876
T12 0.336
Toxicity
hERG 0.005
Ames 0.029
ROA 0.14
SkinSen 0.037
Carcinogencity 0.099
EI 0.025
Respiratory 0.969
NR-Aromatase 0.701
Antiviral Prediction
Antiviral Yes
Prediction 0.791758
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