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

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Chemoinformaics analysis of Adonitoxin


Physiochemical Properties
Molecular Weight 550.645 nRot 4
Heavy Atom Molecular Weight 508.309 nRig 32
Exact Molecular Weight 550.278 nRing 6
Solubility: LogS -2.772 nHRing 2
Solubility: LogP 0.244 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 84.4553
nHD 5 BPOL 49.0787
Medicinal Chemistry Properties
QED 0.239
Synth 5.537
Natural Product Likeliness 2.864
NR-PPAR-gamma 0.864
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.098
HIA 0.962
CACO-2 -5.84
Distribution
MDCK 0.0000684
BBB 0.836
PPB 0.683387
VDSS 0.893
Metabolism
FU 0.22939
CYP1A2-inh 0.001
CYP1A2-sub 0.35
CYP2c19-inh 0.004
CYP2c19-sub 0.327
CYP2c9-inh 0.002
CYP2c9-sub 0.348
CYP2d6-inh 0.003
CYP2d6-sub 0.135
CYP3a4-inh 0.241
CYP3a4-sub 0.077
Excretion
CL 5.941
T12 0.085
Toxicity
hERG 0.061
Ames 0.055
ROA 0.957
SkinSen 0.039
Carcinogencity 0.29
EI 0.005
Respiratory 0.819
NR-Aromatase 0.9
Antiviral Prediction
Antiviral Yes
Prediction 0.745753
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A database of all the medicinal plants having PAN India presence.
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