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

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Chemoinformaics analysis of BETANIDIN


Physiochemical Properties
Molecular Weight 388.332 nRot 5
Heavy Atom Molecular Weight 372.204 nRig 19
Exact Molecular Weight 388.091 nRing 3
Solubility: LogS -2.879 nHRing 2
Solubility: LogP 0.491 No. of Aliphatic Rings 2
Acid Count 3 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 49.3447
nHD 5 BPOL 21.5053
Medicinal Chemistry Properties
QED 0.316
Synth 3.813
Natural Product Likeliness 0.472
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.235
HIA 0.076
CACO-2 -6.292
Distribution
MDCK 0.0000341
BBB 0.127
PPB 0.795036
VDSS 0.524
Metabolism
FU 0.229293
CYP1A2-inh 0.037
CYP1A2-sub 0.021
CYP2c19-inh 0.026
CYP2c19-sub 0.036
CYP2c9-inh 0.043
CYP2c9-sub 0.065
CYP2d6-inh 0.006
CYP2d6-sub 0.107
CYP3a4-inh 0.032
CYP3a4-sub 0.002
Excretion
CL 1.61
T12 0.933
Toxicity
hERG 0.011
Ames 0.003
ROA 0.006
SkinSen 0.199
Carcinogencity 0.012
EI 0.015
Respiratory 0.756
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.624786
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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