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

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Chemoinformaics analysis of (±)-Lycoramine


Physiochemical Properties
Molecular Weight 289.375 nRot 1
Heavy Atom Molecular Weight 266.191 nRig 20
Exact Molecular Weight 289.168 nRing 4
Solubility: LogS -2.036 nHRing 2
Solubility: LogP 1.684 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 47.2322
nHD 1 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.859
Synth 4.185
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.436
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.802
HIA 0.004
CACO-2 -4.642
Distribution
MDCK 0.0000143
BBB 0.997
PPB 0.182182
VDSS 3.068
Metabolism
FU 0.732538
CYP1A2-inh 0.116
CYP1A2-sub 0.87
CYP2c19-inh 0.034
CYP2c19-sub 0.952
CYP2c9-inh 0.007
CYP2c9-sub 0.281
CYP2d6-inh 0.869
CYP2d6-sub 0.918
CYP3a4-inh 0.012
CYP3a4-sub 0.897
Excretion
CL 8.203
T12 0.487
Toxicity
hERG 0.667
Ames 0.016
ROA 0.475
SkinSen 0.921
Carcinogencity 0.083
EI 0.01
Respiratory 0.961
NR-Aromatase 0.099
Antiviral Prediction
Antiviral Yes
Prediction 0.699047
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