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

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Chemoinformaics analysis of Boschniakine


Physiochemical Properties
Molecular Weight 161.204 nRot 1
Heavy Atom Molecular Weight 150.116 nRig 11
Exact Molecular Weight 161.084 nRing 2
Solubility: LogS -2.219 nHRing 1
Solubility: LogP 1.362 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 25.9367
nHD 0 BPOL 13.0433
Medicinal Chemistry Properties
QED 0.589
Synth 3.425
Natural Product Likeliness 1.348
NR-PPAR-gamma 0.536
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.564
Distribution
MDCK 0.0000191
BBB 0.967
PPB 0.642524
VDSS 1.631
Metabolism
FU 0.311181
CYP1A2-inh 0.882
CYP1A2-sub 0.873
CYP2c19-inh 0.204
CYP2c19-sub 0.766
CYP2c9-inh 0.078
CYP2c9-sub 0.774
CYP2d6-inh 0.011
CYP2d6-sub 0.768
CYP3a4-inh 0.377
CYP3a4-sub 0.372
Excretion
CL 3.148
T12 0.642
Toxicity
hERG 0.064
Ames 0.197
ROA 0.865
SkinSen 0.879
Carcinogencity 0.234
EI 0.57
Respiratory 0.85
NR-Aromatase 0.712
Antiviral Prediction
Antiviral No
Prediction 0.865192
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A database of all the medicinal plants having PAN India presence.
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