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Chemoinformaics analysis of Lupeol caffeate


Physiochemical Properties
Molecular Weight 588.873 nRot 4
Heavy Atom Molecular Weight 532.425 nRig 34
Exact Molecular Weight 588.418 nRing 6
Solubility: LogS -6.022 nHRing 0
Solubility: LogP 8.115 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 105.678
nHD 2 BPOL 58.7836
Medicinal Chemistry Properties
QED 0.159
Synth 4.896
Natural Product Likeliness 2.62
NR-PPAR-gamma 0.944
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0
HIA 0.006
CACO-2 -5.146
Distribution
MDCK 0.0000125
BBB 0.232
PPB 1.00903
VDSS 4.256
Metabolism
FU 0.00912806
CYP1A2-inh 0.026
CYP1A2-sub 0.558
CYP2c19-inh 0.086
CYP2c19-sub 0.927
CYP2c9-inh 0.051
CYP2c9-sub 0.914
CYP2d6-inh 0.203
CYP2d6-sub 0.913
CYP3a4-inh 0.116
CYP3a4-sub 0.543
Excretion
CL 17.166
T12 0.022
Toxicity
hERG 0.377
Ames 0.02
ROA 0.146
SkinSen 0.942
Carcinogencity 0.01
EI 0.487
Respiratory 0.893
NR-Aromatase 0.756
Antiviral Prediction
Antiviral Yes
Prediction 0.75421
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