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

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Chemoinformaics analysis of Digoxoside


Physiochemical Properties
Molecular Weight 482.532 nRot 3
Heavy Atom Molecular Weight 456.324 nRig 32
Exact Molecular Weight 482.173 nRing 6
Solubility: LogS -7.633 nHRing 0
Solubility: LogP 6.822 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 4
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 6 APOL 72.2486
nHD 4 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.298
Synth 2.985
Natural Product Likeliness 1.016
NR-PPAR-gamma 0.444
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.417
Pgp-sub 0.057
HIA 0.118
CACO-2 -5.828
Distribution
MDCK 0.00000846
BBB 0.004
PPB 0.998768
VDSS 0.818
Metabolism
FU 0.0114408
CYP1A2-inh 0.763
CYP1A2-sub 0.862
CYP2c19-inh 0.824
CYP2c19-sub 0.055
CYP2c9-inh 0.546
CYP2c9-sub 0.955
CYP2d6-inh 0.021
CYP2d6-sub 0.95
CYP3a4-inh 0.163
CYP3a4-sub 0.229
Excretion
CL 4.849
T12 0.108
Toxicity
hERG 0.227
Ames 0.36
ROA 0.592
SkinSen 0.449
Carcinogencity 0.014
EI 0.093
Respiratory 0.228
NR-Aromatase 0.92
Antiviral Prediction
Antiviral Yes
Prediction 0.627249
OSADHI

A database of all the medicinal plants having PAN India presence.
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