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

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Chemoinformaics analysis of Digalogenin


Physiochemical Properties
Molecular Weight 432.645 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 30
Exact Molecular Weight 432.324 nRing 6
Solubility: LogS -5.175 nHRing 2
Solubility: LogP 4.716 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 77.6369
nHD 2 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.579
Synth 5.451
Natural Product Likeliness 2.973
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.159
Pgp-sub 0.009
HIA 0.011
CACO-2 -4.827
Distribution
MDCK 0.000110271
BBB 0.395
PPB 0.967583
VDSS 1.511
Metabolism
FU 0.0221723
CYP1A2-inh 0.012
CYP1A2-sub 0.522
CYP2c19-inh 0.03
CYP2c19-sub 0.897
CYP2c9-inh 0.097
CYP2c9-sub 0.086
CYP2d6-inh 0.001
CYP2d6-sub 0.795
CYP3a4-inh 0.07
CYP3a4-sub 0.282
Excretion
CL 24.737
T12 0.038
Toxicity
hERG 0.17
Ames 0.032
ROA 0.928
SkinSen 0.907
Carcinogencity 0.022
EI 0.007
Respiratory 0.919
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.750914
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