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

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Chemoinformaics analysis of Lactuside A


Physiochemical Properties
Molecular Weight 426.462 nRot 4
Heavy Atom Molecular Weight 396.222 nRig 22
Exact Molecular Weight 426.189 nRing 3
Solubility: LogS -2.387 nHRing 2
Solubility: LogP 0.583 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 62.2918
nHD 4 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.268
Synth 5.346
Natural Product Likeliness 2.958
NR-PPAR-gamma 0.464
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.99
HIA 0.973
CACO-2 -5.703
Distribution
MDCK 0.000107945
BBB 0.18
PPB 0.651503
VDSS 1.095
Metabolism
FU 0.255534
CYP1A2-inh 0.02
CYP1A2-sub 0.076
CYP2c19-inh 0.032
CYP2c19-sub 0.226
CYP2c9-inh 0.003
CYP2c9-sub 0.074
CYP2d6-inh 0.004
CYP2d6-sub 0.151
CYP3a4-inh 0.029
CYP3a4-sub 0.19
Excretion
CL 4.382
T12 0.614
Toxicity
hERG 0.031
Ames 0.318
ROA 0.211
SkinSen 0.214
Carcinogencity 0.381
EI 0.01
Respiratory 0.566
NR-Aromatase 0.091
Antiviral Prediction
Antiviral Yes
Prediction 0.622187
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