OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Lyfoline


Physiochemical Properties
Molecular Weight 421.493 nRot 1
Heavy Atom Molecular Weight 394.277 nRig 31
Exact Molecular Weight 421.189 nRing 5
Solubility: LogS -4.28 nHRing 3
Solubility: LogP 4.439 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 64.8634
nHD 2 BPOL 33.1366
Medicinal Chemistry Properties
QED 0.665
Synth 5.469
Natural Product Likeliness 2.109
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.061
Pgp-sub 0.962
HIA 0.009
CACO-2 -4.827
Distribution
MDCK 0.0000647
BBB 0.323
PPB 0.960464
VDSS 1.631
Metabolism
FU 0.0443325
CYP1A2-inh 0.311
CYP1A2-sub 0.786
CYP2c19-inh 0.187
CYP2c19-sub 0.363
CYP2c9-inh 0.177
CYP2c9-sub 0.904
CYP2d6-inh 0.94
CYP2d6-sub 0.912
CYP3a4-inh 0.351
CYP3a4-sub 0.585
Excretion
CL 9.979
T12 0.425
Toxicity
hERG 0.682
Ames 0.794
ROA 0.295
SkinSen 0.949
Carcinogencity 0.243
EI 0.012
Respiratory 0.867
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.767175
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