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Chemoinformaics analysis of Cadensin D


Physiochemical Properties
Molecular Weight 466.442 nRot 5
Heavy Atom Molecular Weight 444.266 nRig 28
Exact Molecular Weight 466.126 nRing 5
Solubility: LogS -4.975 nHRing 2
Solubility: LogP 3.27 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 9 No. of Arom Bond 22
nHA 9 APOL 63.6374
nHD 2 BPOL 33.3546
Medicinal Chemistry Properties
QED 0.426
Synth 3.481
Natural Product Likeliness 1.452
NR-PPAR-gamma 0.206
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.145
Distribution
MDCK 0.0000345
BBB 0.416
PPB 0.735995
VDSS 0.776
Metabolism
FU 0.284112
CYP1A2-inh 0.085
CYP1A2-sub 0.961
CYP2c19-inh 0.209
CYP2c19-sub 0.776
CYP2c9-inh 0.857
CYP2c9-sub 0.761
CYP2d6-inh 0.041
CYP2d6-sub 0.568
CYP3a4-inh 0.533
CYP3a4-sub 0.891
Excretion
CL 1.925
T12 0.577
Toxicity
hERG 0.086
Ames 0.435
ROA 0.647
SkinSen 0.686
Carcinogencity 0.321
EI 0.083
Respiratory 0.061
NR-Aromatase 0.703
Antiviral Prediction
Antiviral Yes
Prediction 0.659317
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