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 -3.35 nHRing 2
Solubility: LogP -0.152 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 0.855
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.459
HIA 0.955
CACO-2 -6.068
Distribution
MDCK 0.000013
BBB 0.457
PPB 0.856508
VDSS 0.475
Metabolism
FU 0.101146
CYP1A2-inh 0.035
CYP1A2-sub 0.024
CYP2c19-inh 0.014
CYP2c19-sub 0.053
CYP2c9-inh 0.003
CYP2c9-sub 0.35
CYP2d6-inh 0.012
CYP2d6-sub 0.161
CYP3a4-inh 0.342
CYP3a4-sub 0.048
Excretion
CL 1.724
T12 0.48
Toxicity
hERG 0.068
Ames 0.597
ROA 0.043
SkinSen 0.087
Carcinogencity 0.835
EI 0.011
Respiratory 0.018
NR-Aromatase 0.946
Antiviral Prediction
Antiviral Yes
Prediction 0.868262
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