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Chemoinformaics analysis of Kelampayoside B


Physiochemical Properties
Molecular Weight 640.591 nRot 12
Heavy Atom Molecular Weight 604.303 nRig 25
Exact Molecular Weight 640.2 nRing 4
Solubility: LogS -2.442 nHRing 2
Solubility: LogP 0.994 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 85.2665
nHD 7 BPOL 50.8715
Medicinal Chemistry Properties
QED 0.084
Synth 4.687
Natural Product Likeliness 1.819
NR-PPAR-gamma 0.847
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.997
HIA 0.873
CACO-2 -6.613
Distribution
MDCK 0.0000395
BBB 0.129
PPB 0.919288
VDSS 0.344
Metabolism
FU 0.142418
CYP1A2-inh 0.019
CYP1A2-sub 0.929
CYP2c19-inh 0.026
CYP2c19-sub 0.173
CYP2c9-inh 0.01
CYP2c9-sub 0.224
CYP2d6-inh 0.021
CYP2d6-sub 0.212
CYP3a4-inh 0.035
CYP3a4-sub 0.058
Excretion
CL 1.771
T12 0.886
Toxicity
hERG 0.303
Ames 0.333
ROA 0.036
SkinSen 0.942
Carcinogencity 0.129
EI 0.016
Respiratory 0.039
NR-Aromatase 0.769
Antiviral Prediction
Antiviral Yes
Prediction 0.748078
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