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

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Chemoinformaics analysis of lapathoside A


Physiochemical Properties
Molecular Weight 986.929 nRot 19
Heavy Atom Molecular Weight 936.529 nRig 43
Exact Molecular Weight 986.284 nRing 6
Solubility: LogS -3.52 nHRing 2
Solubility: LogP 4.212 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 121 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 71 No. of Aromatic Carbocycles 4
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 50 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 21 No. of Arom Bond 24
nHA 21 APOL 133.682
nHD 8 BPOL 69.2563
Medicinal Chemistry Properties
QED 0.038
Synth 5.495
Natural Product Likeliness 0.977
NR-PPAR-gamma 0.993
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0.993
HIA 0.987
CACO-2 -6.424
Distribution
MDCK 0.000043
BBB 0.016
PPB 1.0437
VDSS 0.216
Metabolism
FU 0.018809
CYP1A2-inh 0.081
CYP1A2-sub 0.041
CYP2c19-inh 0.48
CYP2c19-sub 0.054
CYP2c9-inh 0.798
CYP2c9-sub 0.947
CYP2d6-inh 0.53
CYP2d6-sub 0.654
CYP3a4-inh 0.718
CYP3a4-sub 0.35
Excretion
CL 5.317
T12 0.94
Toxicity
hERG 0.166
Ames 0.432
ROA 0.078
SkinSen 0.989
Carcinogencity 0.133
EI 0.05
Respiratory 0.009
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.870367
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