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

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Chemoinformaics analysis of Cardenolide


Physiochemical Properties
Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 472.355 nRing 7
Solubility: LogS -4.79 nHRing 2
Solubility: LogP 4.705 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 85.3141
nHD 2 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.478
Synth 6.257
Natural Product Likeliness 2.951
NR-PPAR-gamma 0.109
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.767
Pgp-sub 0
HIA 0.013
CACO-2 -5.114
Distribution
MDCK 0.0000229
BBB 0.52
PPB 0.987564
VDSS 1.208
Metabolism
FU 0.0298537
CYP1A2-inh 0.011
CYP1A2-sub 0.479
CYP2c19-inh 0.024
CYP2c19-sub 0.952
CYP2c9-inh 0.081
CYP2c9-sub 0.069
CYP2d6-inh 0.012
CYP2d6-sub 0.663
CYP3a4-inh 0.186
CYP3a4-sub 0.744
Excretion
CL 17.785
T12 0.032
Toxicity
hERG 0.057
Ames 0.035
ROA 0.244
SkinSen 0.131
Carcinogencity 0.025
EI 0.012
Respiratory 0.867
NR-Aromatase 0.741
Antiviral Prediction
Antiviral No
Prediction 0.586621
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