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

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Chemoinformaics analysis of Boronal


Physiochemical Properties
Molecular Weight 206.329 nRot 3
Heavy Atom Molecular Weight 184.153 nRig 8
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -3.865 nHRing 0
Solubility: LogP 3.748 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 38.8514
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.387
Synth 3.281
Natural Product Likeliness 2.371
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.031
Pgp-sub 0
HIA 0.004
CACO-2 -4.542
Distribution
MDCK 0.0000199
BBB 0.753
PPB 0.94936
VDSS 4.003
Metabolism
FU 0.0300364
CYP1A2-inh 0.602
CYP1A2-sub 0.86
CYP2c19-inh 0.646
CYP2c19-sub 0.892
CYP2c9-inh 0.415
CYP2c9-sub 0.957
CYP2d6-inh 0.152
CYP2d6-sub 0.778
CYP3a4-inh 0.093
CYP3a4-sub 0.233
Excretion
CL 6.253
T12 0.33
Toxicity
hERG 0.003
Ames 0.047
ROA 0.024
SkinSen 0.467
Carcinogencity 0.248
EI 0.984
Respiratory 0.888
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.7637
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A database of all the medicinal plants having PAN India presence.
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