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

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Chemoinformaics analysis of Lycolucine


Physiochemical Properties
Molecular Weight 461.694 nRot 2
Heavy Atom Molecular Weight 418.35 nRig 32
Exact Molecular Weight 461.341 nRing 6
Solubility: LogS -4.625 nHRing 3
Solubility: LogP 4.535 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 3
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 82.8741
nHD 0 BPOL 48.5659
Medicinal Chemistry Properties
QED 0.581
Synth 5.709
Natural Product Likeliness 1.052
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.872
Distribution
MDCK 0.00000958
BBB 0.776
PPB 0.923622
VDSS 2.619
Metabolism
FU 0.071721
CYP1A2-inh 0.019
CYP1A2-sub 0.508
CYP2c19-inh 0.17
CYP2c19-sub 0.97
CYP2c9-inh 0.171
CYP2c9-sub 0.824
CYP2d6-inh 0.876
CYP2d6-sub 0.894
CYP3a4-inh 0.897
CYP3a4-sub 0.925
Excretion
CL 9.496
T12 0.061
Toxicity
hERG 0.838
Ames 0.071
ROA 0.206
SkinSen 0.793
Carcinogencity 0.043
EI 0.007
Respiratory 0.896
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.825842
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