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

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Chemoinformaics analysis of BETANIDINE


Physiochemical Properties
Molecular Weight 177.251 nRot 2
Heavy Atom Molecular Weight 162.131 nRig 7
Exact Molecular Weight 177.127 nRing 1
Solubility: LogS -0.976 nHRing 0
Solubility: LogP 1.401 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 30.0019
nHD 2 BPOL 17.3281
Medicinal Chemistry Properties
QED 0.522
Synth 2.079
Natural Product Likeliness -0.958
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.053
HIA 0.011
CACO-2 -4.648
Distribution
MDCK 0.0000323
BBB 0.369
PPB 0.12559
VDSS 4.416
Metabolism
FU 0.795942
CYP1A2-inh 0.149
CYP1A2-sub 0.311
CYP2c19-inh 0.076
CYP2c19-sub 0.913
CYP2c9-inh 0.005
CYP2c9-sub 0.379
CYP2d6-inh 0.542
CYP2d6-sub 0.881
CYP3a4-inh 0.046
CYP3a4-sub 0.142
Excretion
CL 10.333
T12 0.817
Toxicity
hERG 0.089
Ames 0.053
ROA 0.51
SkinSen 0.225
Carcinogencity 0.031
EI 0.012
Respiratory 0.975
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.881056
OSADHI

A database of all the medicinal plants having PAN India presence.
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