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

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Chemoinformaics analysis of Strophanthobiose


Physiochemical Properties
Molecular Weight 324.326 nRot 8
Heavy Atom Molecular Weight 300.134 nRig 7
Exact Molecular Weight 324.142 nRing 1
Solubility: LogS -0.184 nHRing 1
Solubility: LogP -1.728 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 44.931
nHD 5 BPOL 30.153
Medicinal Chemistry Properties
QED 0.298
Synth 4.57
Natural Product Likeliness 2.306
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.107
Pgp-sub 0.977
HIA 0.953
CACO-2 -5.54
Distribution
MDCK 0.000118318
BBB 0.229
PPB 0.221476
VDSS 0.33
Metabolism
FU 0.818982
CYP1A2-inh 0.007
CYP1A2-sub 0.072
CYP2c19-inh 0.009
CYP2c19-sub 0.179
CYP2c9-inh 0
CYP2c9-sub 0.045
CYP2d6-inh 0.002
CYP2d6-sub 0.096
CYP3a4-inh 0.005
CYP3a4-sub 0.022
Excretion
CL 1.502
T12 0.791
Toxicity
hERG 0.265
Ames 0.14
ROA 0.017
SkinSen 0.719
Carcinogencity 0.023
EI 0.238
Respiratory 0.268
NR-Aromatase 0.125
Antiviral Prediction
Antiviral Yes
Prediction 0.766862
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A database of all the medicinal plants having PAN India presence.
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