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

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Chemoinformaics analysis of BELLADONNINE


Physiochemical Properties
Molecular Weight 542.72 nRot 5
Heavy Atom Molecular Weight 500.384 nRig 37
Exact Molecular Weight 542.314 nRing 7
Solubility: LogS -3.648 nHRing 4
Solubility: LogP 4.413 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 4
No. of Carbon atom 34 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 90.1933
nHD 0 BPOL 50.7627
Medicinal Chemistry Properties
QED 0.485
Synth 5.442
Natural Product Likeliness 0.79
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.966
HIA 0.073
CACO-2 -5.041
Distribution
MDCK 0.0000288
BBB 0.162
PPB 0.682446
VDSS 3.033
Metabolism
FU 0.304005
CYP1A2-inh 0.002
CYP1A2-sub 0.056
CYP2c19-inh 0.067
CYP2c19-sub 0.982
CYP2c9-inh 0.09
CYP2c9-sub 0.116
CYP2d6-inh 0.989
CYP2d6-sub 0.872
CYP3a4-inh 0.589
CYP3a4-sub 0.945
Excretion
CL 10.5
T12 0.01
Toxicity
hERG 0.977
Ames 0.022
ROA 0.132
SkinSen 0.187
Carcinogencity 0.115
EI 0.003
Respiratory 0.474
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.893175
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A database of all the medicinal plants having PAN India presence.
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