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

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Chemoinformaics analysis of Lirinine


Physiochemical Properties
Molecular Weight 311.381 nRot 2
Heavy Atom Molecular Weight 290.213 nRig 20
Exact Molecular Weight 311.152 nRing 4
Solubility: LogS -1.8 nHRing 1
Solubility: LogP 2.81 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 49.2387
nHD 1 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.925
Synth 3.046
Natural Product Likeliness 1.509
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.066
Pgp-sub 0.907
HIA 0.005
CACO-2 -4.815
Distribution
MDCK 0.0000265
BBB 0.995
PPB 0.942264
VDSS 1.52
Metabolism
FU 0.0562142
CYP1A2-inh 0.595
CYP1A2-sub 0.963
CYP2c19-inh 0.057
CYP2c19-sub 0.936
CYP2c9-inh 0.021
CYP2c9-sub 0.77
CYP2d6-inh 0.314
CYP2d6-sub 0.9
CYP3a4-inh 0.088
CYP3a4-sub 0.916
Excretion
CL 5.772
T12 0.362
Toxicity
hERG 0.236
Ames 0.415
ROA 0.857
SkinSen 0.304
Carcinogencity 0.061
EI 0.011
Respiratory 0.901
NR-Aromatase 0.184
Antiviral Prediction
Antiviral Yes
Prediction 0.774266
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