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Chemoinformaics analysis of Lupalbigenin


Physiochemical Properties
Molecular Weight 406.478 nRot 5
Heavy Atom Molecular Weight 380.27 nRig 20
Exact Molecular Weight 406.178 nRing 3
Solubility: LogS -2.699 nHRing 1
Solubility: LogP 6.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 63.0966
nHD 3 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.48
Synth 3.01
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.865
Pgp-sub 0.492
HIA 0.012
CACO-2 -4.792
Distribution
MDCK 0.0000124
BBB 0.005
PPB 0.92181
VDSS 1.034
Metabolism
FU 0.0826144
CYP1A2-inh 0.787
CYP1A2-sub 0.176
CYP2c19-inh 0.926
CYP2c19-sub 0.055
CYP2c9-inh 0.851
CYP2c9-sub 0.892
CYP2d6-inh 0.691
CYP2d6-sub 0.379
CYP3a4-inh 0.172
CYP3a4-sub 0.086
Excretion
CL 8.048
T12 0.36
Toxicity
hERG 0.028
Ames 0.018
ROA 0.522
SkinSen 0.934
Carcinogencity 0.078
EI 0.805
Respiratory 0.165
NR-Aromatase 0.827
Antiviral Prediction
Antiviral Yes
Prediction 0.806572
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