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

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Chemoinformaics analysis of BETA-HYDRASTINE


Physiochemical Properties
Molecular Weight 383.4 nRot 3
Heavy Atom Molecular Weight 362.232 nRig 26
Exact Molecular Weight 383.137 nRing 5
Solubility: LogS -4.211 nHRing 3
Solubility: LogP 2.338 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 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 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 54.9847
nHD 0 BPOL 32.3253
Medicinal Chemistry Properties
QED 0.755
Synth 3.416
Natural Product Likeliness 1.25
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.766
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.907
Distribution
MDCK 0.000044
BBB 0.982
PPB 0.862273
VDSS 1.899
Metabolism
FU 0.0834681
CYP1A2-inh 0.503
CYP1A2-sub 0.949
CYP2c19-inh 0.916
CYP2c19-sub 0.928
CYP2c9-inh 0.476
CYP2c9-sub 0.833
CYP2d6-inh 0.899
CYP2d6-sub 0.908
CYP3a4-inh 0.947
CYP3a4-sub 0.918
Excretion
CL 9.918
T12 0.141
Toxicity
hERG 0.217
Ames 0.221
ROA 0.635
SkinSen 0.063
Carcinogencity 0.749
EI 0.009
Respiratory 0.751
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.716453
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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