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

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Chemoinformaics analysis of BOESENBERGIN B


Physiochemical Properties
Molecular Weight 404.506 nRot 7
Heavy Atom Molecular Weight 376.282 nRig 20
Exact Molecular Weight 404.199 nRing 3
Solubility: LogS -5.704 nHRing 1
Solubility: LogP 6.201 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 65.2982
nHD 1 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.339
Synth 3.352
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.887
Distribution
MDCK 0.0000176
BBB 0.015
PPB 0.98336
VDSS 0.96
Metabolism
FU 0.0360542
CYP1A2-inh 0.941
CYP1A2-sub 0.583
CYP2c19-inh 0.956
CYP2c19-sub 0.55
CYP2c9-inh 0.909
CYP2c9-sub 0.909
CYP2d6-inh 0.941
CYP2d6-sub 0.469
CYP3a4-inh 0.889
CYP3a4-sub 0.28
Excretion
CL 9.826
T12 0.118
Toxicity
hERG 0.368
Ames 0.502
ROA 0.349
SkinSen 0.923
Carcinogencity 0.769
EI 0.081
Respiratory 0.896
NR-Aromatase 0.833
Antiviral Prediction
Antiviral Yes
Prediction 0.646555
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