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

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Chemoinformaics analysis of CYCLOBRASSININ


Physiochemical Properties
Molecular Weight 234.349 nRot 0
Heavy Atom Molecular Weight 224.269 nRig 15
Exact Molecular Weight 234.029 nRing 3
Solubility: LogS -3.367 nHRing 2
Solubility: LogP 2.682 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 3 APOL 33.0379
nHD 1 BPOL 16.6621
Medicinal Chemistry Properties
QED 0.755
Synth 3.151
Natural Product Likeliness -0.46
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.061
CACO-2 -4.784
Distribution
MDCK 0.0000093
BBB 0.881
PPB 0.970455
VDSS 1.722
Metabolism
FU 0.0199298
CYP1A2-inh 0.992
CYP1A2-sub 0.912
CYP2c19-inh 0.927
CYP2c19-sub 0.379
CYP2c9-inh 0.397
CYP2c9-sub 0.929
CYP2d6-inh 0.384
CYP2d6-sub 0.879
CYP3a4-inh 0.425
CYP3a4-sub 0.258
Excretion
CL 8.478
T12 0.372
Toxicity
hERG 0.033
Ames 0.134
ROA 0.917
SkinSen 0.945
Carcinogencity 0.543
EI 0.965
Respiratory 0.964
NR-Aromatase 0.811
Antiviral Prediction
Antiviral No
Prediction 0.692335
OSADHI

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