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Chemoinformaics analysis of Loroglossin


Physiochemical Properties
Molecular Weight 742.724 nRot 15
Heavy Atom Molecular Weight 696.356 nRig 26
Exact Molecular Weight 742.268 nRing 4
Solubility: LogS -2.519 nHRing 2
Solubility: LogP 0.239 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 18 No. of Arom Bond 12
nHA 18 APOL 101.888
nHD 10 BPOL 58.2995
Medicinal Chemistry Properties
QED 0.046
Synth 5.126
Natural Product Likeliness 0.748
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.993
HIA 0.832
CACO-2 -6.656
Distribution
MDCK 0.0000739
BBB 0.13
PPB 0.777654
VDSS 0.48
Metabolism
FU 0.103233
CYP1A2-inh 0.025
CYP1A2-sub 0.018
CYP2c19-inh 0.011
CYP2c19-sub 0.233
CYP2c9-inh 0.002
CYP2c9-sub 0.061
CYP2d6-inh 0.007
CYP2d6-sub 0.104
CYP3a4-inh 0.012
CYP3a4-sub 0.044
Excretion
CL 0.796
T12 0.628
Toxicity
hERG 0.382
Ames 0.112
ROA 0.007
SkinSen 0.035
Carcinogencity 0.26
EI 0.009
Respiratory 0.004
NR-Aromatase 0.884
Antiviral Prediction
Antiviral Yes
Prediction 0.811095
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