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

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Chemoinformaics analysis of BETA-OBSCURINE


Physiochemical Properties
Molecular Weight 272.392 nRot 0
Heavy Atom Molecular Weight 248.2 nRig 21
Exact Molecular Weight 272.189 nRing 4
Solubility: LogS -2.823 nHRing 2
Solubility: LogP 2.672 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 47.395
nHD 1 BPOL 27.225
Medicinal Chemistry Properties
QED 0.788
Synth 4.987
Natural Product Likeliness 1.625
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.123
HIA 0.004
CACO-2 -4.787
Distribution
MDCK 0.0000108
BBB 0.958
PPB 0.315296
VDSS 1.689
Metabolism
FU 0.626493
CYP1A2-inh 0.059
CYP1A2-sub 0.942
CYP2c19-inh 0.548
CYP2c19-sub 0.885
CYP2c9-inh 0.22
CYP2c9-sub 0.348
CYP2d6-inh 0.664
CYP2d6-sub 0.884
CYP3a4-inh 0.529
CYP3a4-sub 0.865
Excretion
CL 9.559
T12 0.238
Toxicity
hERG 0.089
Ames 0.05
ROA 0.436
SkinSen 0.747
Carcinogencity 0.302
EI 0.012
Respiratory 0.959
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.719792
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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