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

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Chemoinformaics analysis of Lysicamine


Physiochemical Properties
Molecular Weight 291.306 nRot 2
Heavy Atom Molecular Weight 278.202 nRig 21
Exact Molecular Weight 291.09 nRing 4
Solubility: LogS -5.507 nHRing 1
Solubility: LogP 3.261 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 42.2343
nHD 0 BPOL 18.5217
Medicinal Chemistry Properties
QED 0.567
Synth 2.303
Natural Product Likeliness 0.901
NR-PPAR-gamma 0.551
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.298
Pgp-sub 0
HIA 0.003
CACO-2 -4.797
Distribution
MDCK 0.000017
BBB 0.467
PPB 0.953054
VDSS 0.59
Metabolism
FU 0.0224997
CYP1A2-inh 0.924
CYP1A2-sub 0.939
CYP2c19-inh 0.806
CYP2c19-sub 0.432
CYP2c9-inh 0.678
CYP2c9-sub 0.882
CYP2d6-inh 0.076
CYP2d6-sub 0.859
CYP3a4-inh 0.703
CYP3a4-sub 0.314
Excretion
CL 3.608
T12 0.215
Toxicity
hERG 0.091
Ames 0.872
ROA 0.219
SkinSen 0.073
Carcinogencity 0.899
EI 0.444
Respiratory 0.875
NR-Aromatase 0.856
Antiviral Prediction
Antiviral Yes
Prediction 0.73469
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