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

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Chemoinformaics analysis of Hellebrigenin


Physiochemical Properties
Molecular Weight 416.514 nRot 2
Heavy Atom Molecular Weight 384.258 nRig 28
Exact Molecular Weight 416.22 nRing 5
Solubility: LogS -3.038 nHRing 1
Solubility: LogP 1.003 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 66.2294
nHD 3 BPOL 35.5746
Medicinal Chemistry Properties
QED 0.64
Synth 4.729
Natural Product Likeliness 2.893
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 1
HIA 0.035
CACO-2 -5.56
Distribution
MDCK 0.0000137
BBB 0.565
PPB 0.599615
VDSS 0.415
Metabolism
FU 0.24408
CYP1A2-inh 0.011
CYP1A2-sub 0.882
CYP2c19-inh 0.015
CYP2c19-sub 0.19
CYP2c9-inh 0.015
CYP2c9-sub 0.043
CYP2d6-inh 0.012
CYP2d6-sub 0.055
CYP3a4-inh 0.928
CYP3a4-sub 0.48
Excretion
CL 8.012
T12 0.131
Toxicity
hERG 0.114
Ames 0.023
ROA 0.94
SkinSen 0.904
Carcinogencity 0.943
EI 0.048
Respiratory 0.986
NR-Aromatase 0.933
Antiviral Prediction
Antiviral Yes
Prediction 0.745058
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