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

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Chemoinformaics analysis of  Licuroside


Physiochemical Properties
Molecular Weight 550.513 nRot 9
Heavy Atom Molecular Weight 520.273 nRig 25
Exact Molecular Weight 550.169 nRing 4
Solubility: LogS -2.34 nHRing 2
Solubility: LogP -0.117 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 73.8498
nHD 8 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.134
Synth 4.505
Natural Product Likeliness 1.946
NR-PPAR-gamma 0.415
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.866
HIA 0.929
CACO-2 -6.318
Distribution
MDCK 0.0000137
BBB 0.467
PPB 0.936435
VDSS 0.506
Metabolism
FU 0.0628128
CYP1A2-inh 0.031
CYP1A2-sub 0.031
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.003
CYP2c9-sub 0.186
CYP2d6-inh 0.007
CYP2d6-sub 0.177
CYP3a4-inh 0.097
CYP3a4-sub 0.066
Excretion
CL 1.813
T12 0.531
Toxicity
hERG 0.073
Ames 0.745
ROA 0.083
SkinSen 0.258
Carcinogencity 0.749
EI 0.009
Respiratory 0.049
NR-Aromatase 0.94
Antiviral Prediction
Antiviral Yes
Prediction 0.868262
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