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

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Chemoinformaics analysis of Lanatoside E


Physiochemical Properties
Molecular Weight 1013.14 nRot 13
Heavy Atom Molecular Weight 936.529 nRig 51
Exact Molecular Weight 1012.49 nRing 9
Solubility: LogS -3.221 nHRing 5
Solubility: LogP 1.879 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 147 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 71 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 4
No. of Carbon atom 50 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 151.018
nHD 7 BPOL 97.9437
Medicinal Chemistry Properties
QED 0.079
Synth 6.836
Natural Product Likeliness 2.043
NR-PPAR-gamma 0.879
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.05
Pgp-sub 0.834
HIA 0.811
CACO-2 -6.1
Distribution
MDCK 0.000414594
BBB 0.06
PPB 0.574607
VDSS 0.159
Metabolism
FU 0.117196
CYP1A2-inh 0
CYP1A2-sub 0.066
CYP2c19-inh 0.001
CYP2c19-sub 0.083
CYP2c9-inh 0
CYP2c9-sub 0.039
CYP2d6-inh 0.001
CYP2d6-sub 0.12
CYP3a4-inh 0.044
CYP3a4-sub 0.63
Excretion
CL 4.028
T12 0.022
Toxicity
hERG 0.121
Ames 0.074
ROA 1
SkinSen 0.003
Carcinogencity 0.165
EI 0.002
Respiratory 0.036
NR-Aromatase 0.866
Antiviral Prediction
Antiviral Yes
Prediction 0.842315
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