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

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Chemoinformaics analysis of Boldine


Physiochemical Properties
Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.642 nHRing 1
Solubility: LogP 2.083 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.888
Synth 3.182
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.369
HIA 0.008
CACO-2 -4.821
Distribution
MDCK 0.0000116
BBB 0.95
PPB 0.868972
VDSS 1.591
Metabolism
FU 0.12852
CYP1A2-inh 0.572
CYP1A2-sub 0.957
CYP2c19-inh 0.028
CYP2c19-sub 0.79
CYP2c9-inh 0.012
CYP2c9-sub 0.672
CYP2d6-inh 0.236
CYP2d6-sub 0.913
CYP3a4-inh 0.051
CYP3a4-sub 0.903
Excretion
CL 12.205
T12 0.74
Toxicity
hERG 0.65
Ames 0.433
ROA 0.382
SkinSen 0.637
Carcinogencity 0.035
EI 0.01
Respiratory 0.851
NR-Aromatase 0.044
Antiviral Prediction
Antiviral Yes
Prediction 0.78795
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A database of all the medicinal plants having PAN India presence.
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