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Chemoinformaics analysis of Cucurbitoside C


Physiochemical Properties
Molecular Weight 522.503 nRot 9
Heavy Atom Molecular Weight 492.263 nRig 24
Exact Molecular Weight 522.174 nRing 4
Solubility: LogS -2.474 nHRing 2
Solubility: LogP 0.177 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 71.3778
nHD 6 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.214
Synth 4.272
Natural Product Likeliness 1.758
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.294
HIA 0.929
CACO-2 -5.913
Distribution
MDCK 0.0000783
BBB 0.402
PPB 0.557369
VDSS 0.461
Metabolism
FU 0.239849
CYP1A2-inh 0.014
CYP1A2-sub 0.035
CYP2c19-inh 0.012
CYP2c19-sub 0.094
CYP2c9-inh 0.002
CYP2c9-sub 0.047
CYP2d6-inh 0.005
CYP2d6-sub 0.121
CYP3a4-inh 0.009
CYP3a4-sub 0.084
Excretion
CL 1.531
T12 0.383
Toxicity
hERG 0.071
Ames 0.094
ROA 0.005
SkinSen 0.033
Carcinogencity 0.354
EI 0.009
Respiratory 0.003
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.865621
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