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

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Chemoinformaics analysis of Lettucenin A


Physiochemical Properties
Molecular Weight 240.258 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 240.079 nRing 3
Solubility: LogS -5.155 nHRing 1
Solubility: LogP 2.532 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 35.4575
nHD 0 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.72
Synth 3.199
Natural Product Likeliness 1.018
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.793
Pgp-sub 0.024
HIA 0.005
CACO-2 -4.82
Distribution
MDCK 0.000022
BBB 0.05
PPB 0.905214
VDSS 1.589
Metabolism
FU 0.0393521
CYP1A2-inh 0.957
CYP1A2-sub 0.335
CYP2c19-inh 0.557
CYP2c19-sub 0.138
CYP2c9-inh 0.468
CYP2c9-sub 0.768
CYP2d6-inh 0.041
CYP2d6-sub 0.701
CYP3a4-inh 0.467
CYP3a4-sub 0.142
Excretion
CL 1.411
T12 0.108
Toxicity
hERG 0.012
Ames 0.47
ROA 0.2
SkinSen 0.709
Carcinogencity 0.867
EI 0.102
Respiratory 0.825
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.705888
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