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Chemoinformaics analysis of Cucurbitoside B


Physiochemical Properties
Molecular Weight 552.529 nRot 10
Heavy Atom Molecular Weight 520.273 nRig 24
Exact Molecular Weight 552.184 nRing 4
Solubility: LogS -2.353 nHRing 2
Solubility: LogP -0.249 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 75.1834
nHD 7 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.167
Synth 4.39
Natural Product Likeliness 1.801
NR-PPAR-gamma 0.086
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.539
HIA 0.975
CACO-2 -6.336
Distribution
MDCK 0.0000641
BBB 0.385
PPB 0.745045
VDSS 0.409
Metabolism
FU 0.252331
CYP1A2-inh 0.015
CYP1A2-sub 0.036
CYP2c19-inh 0.016
CYP2c19-sub 0.068
CYP2c9-inh 0.002
CYP2c9-sub 0.102
CYP2d6-inh 0.006
CYP2d6-sub 0.132
CYP3a4-inh 0.034
CYP3a4-sub 0.069
Excretion
CL 1.523
T12 0.413
Toxicity
hERG 0.083
Ames 0.107
ROA 0.026
SkinSen 0.033
Carcinogencity 0.675
EI 0.008
Respiratory 0.004
NR-Aromatase 0.929
Antiviral Prediction
Antiviral Yes
Prediction 0.912546
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