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Chemoinformaics analysis of Cucurbitacin F


Physiochemical Properties
Molecular Weight 518.691 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 23
Exact Molecular Weight 518.324 nRing 4
Solubility: LogS -4.005 nHRing 0
Solubility: LogP 2.043 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 86.3865
nHD 5 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.285
Synth 5.381
Natural Product Likeliness 3.174
NR-PPAR-gamma 0.093
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.397
Pgp-sub 0.088
HIA 0.754
CACO-2 -4.965
Distribution
MDCK 0.0000194
BBB 0.972
PPB 0.741095
VDSS 0.7
Metabolism
FU 0.17083
CYP1A2-inh 0.001
CYP1A2-sub 0.162
CYP2c19-inh 0.01
CYP2c19-sub 0.836
CYP2c9-inh 0.017
CYP2c9-sub 0.448
CYP2d6-inh 0.003
CYP2d6-sub 0.085
CYP3a4-inh 0.626
CYP3a4-sub 0.38
Excretion
CL 4.424
T12 0.099
Toxicity
hERG 0.005
Ames 0.034
ROA 0.734
SkinSen 0.016
Carcinogencity 0.777
EI 0.006
Respiratory 0.944
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.695828
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