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Chemoinformaics analysis of Glabridin


Physiochemical Properties
Molecular Weight 324.376 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 22
Exact Molecular Weight 324.136 nRing 4
Solubility: LogS -3.403 nHRing 2
Solubility: LogP 4.598 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 49.9439
nHD 2 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.832
Synth 3.426
Natural Product Likeliness 2.496
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.909
Distribution
MDCK 0.000021
BBB 0.058
PPB 0.99901
VDSS 0.852
Metabolism
FU 0.00626303
CYP1A2-inh 0.97
CYP1A2-sub 0.704
CYP2c19-inh 0.895
CYP2c19-sub 0.246
CYP2c9-inh 0.848
CYP2c9-sub 0.945
CYP2d6-inh 0.961
CYP2d6-sub 0.892
CYP3a4-inh 0.687
CYP3a4-sub 0.367
Excretion
CL 7.916
T12 0.399
Toxicity
hERG 0.337
Ames 0.451
ROA 0.633
SkinSen 0.936
Carcinogencity 0.803
EI 0.71
Respiratory 0.873
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.805761
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