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

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Chemoinformaics analysis of alpha-Acetyldigoxin


Physiochemical Properties
Molecular Weight 822.986 nRot 8
Heavy Atom Molecular Weight 756.458 nRig 44
Exact Molecular Weight 822.44 nRing 8
Solubility: LogS -4.102 nHRing 4
Solubility: LogP 2.419 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 58 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 127.848
nHD 5 BPOL 81.8357
Medicinal Chemistry Properties
QED 0.163
Synth 6.282
Natural Product Likeliness 2.074
NR-PPAR-gamma 0.804
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.215
Pgp-sub 0.077
HIA 0.116
CACO-2 -5.608
Distribution
MDCK 0.000137246
BBB 0.093
PPB 0.650022
VDSS 0.437
Metabolism
FU 0.136925
CYP1A2-inh 0
CYP1A2-sub 0.14
CYP2c19-inh 0.002
CYP2c19-sub 0.388
CYP2c9-inh 0.004
CYP2c9-sub 0.068
CYP2d6-inh 0.001
CYP2d6-sub 0.171
CYP3a4-inh 0.04
CYP3a4-sub 0.79
Excretion
CL 15.853
T12 0.028
Toxicity
hERG 0.323
Ames 0.089
ROA 0.997
SkinSen 0.032
Carcinogencity 0.11
EI 0.004
Respiratory 0.74
NR-Aromatase 0.816
Antiviral Prediction
Antiviral Yes
Prediction 0.855766
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A database of all the medicinal plants having PAN India presence.
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