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

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Chemoinformaics analysis of Leucasperosides C


Physiochemical Properties
Molecular Weight 772.882 nRot 9
Heavy Atom Molecular Weight 712.402 nRig 36
Exact Molecular Weight 772.388 nRing 6
Solubility: LogS -1.75 nHRing 3
Solubility: LogP -0.515 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 114 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 3
No. of Carbon atom 38 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 116.3
nHD 9 BPOL 71.4764
Medicinal Chemistry Properties
QED 0.099
Synth 5.933
Natural Product Likeliness 2.606
NR-PPAR-gamma 0.541
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.873
Pgp-sub 0.077
HIA 0.994
CACO-2 -5.704
Distribution
MDCK 0.000118045
BBB 0.173
PPB 0.472074
VDSS 0.267
Metabolism
FU 0.316289
CYP1A2-inh 0
CYP1A2-sub 0.05
CYP2c19-inh 0.001
CYP2c19-sub 0.243
CYP2c9-inh 0
CYP2c9-sub 0.053
CYP2d6-inh 0
CYP2d6-sub 0.075
CYP3a4-inh 0.051
CYP3a4-sub 0.027
Excretion
CL 0.767
T12 0.081
Toxicity
hERG 0.009
Ames 0.127
ROA 0.203
SkinSen 0.006
Carcinogencity 0.026
EI 0.003
Respiratory 0.871
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.876564
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