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Chemoinformaics analysis of citrusoside D


Physiochemical Properties
Molecular Weight 652.646 nRot 13
Heavy Atom Molecular Weight 612.326 nRig 24
Exact Molecular Weight 652.237 nRing 4
Solubility: LogS -2.877 nHRing 3
Solubility: LogP 1.739 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 15 No. of Arom Bond 15
nHA 15 APOL 90.4717
nHD 5 BPOL 54.8843
Medicinal Chemistry Properties
QED 0.128
Synth 4.967
Natural Product Likeliness 1.748
NR-PPAR-gamma 0.802
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.986
HIA 0.786
CACO-2 -5.655
Distribution
MDCK 0.00013363
BBB 0.185
PPB 0.628879
VDSS 0.428
Metabolism
FU 0.173361
CYP1A2-inh 0.013
CYP1A2-sub 0.058
CYP2c19-inh 0.013
CYP2c19-sub 0.101
CYP2c9-inh 0.017
CYP2c9-sub 0.159
CYP2d6-inh 0.009
CYP2d6-sub 0.097
CYP3a4-inh 0.105
CYP3a4-sub 0.24
Excretion
CL 2.684
T12 0.451
Toxicity
hERG 0.016
Ames 0.032
ROA 0.572
SkinSen 0.015
Carcinogencity 0.369
EI 0.005
Respiratory 0.001
NR-Aromatase 0.609
Antiviral Prediction
Antiviral Yes
Prediction 0.797484
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