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

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Chemoinformaics analysis of Buxaminone


Physiochemical Properties
Molecular Weight 383.62 nRot 2
Heavy Atom Molecular Weight 342.292 nRig 22
Exact Molecular Weight 383.319 nRing 4
Solubility: LogS -5.213 nHRing 0
Solubility: LogP 5.176 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 72.6605
nHD 0 BPOL 43.7095
Medicinal Chemistry Properties
QED 0.58
Synth 4.878
Natural Product Likeliness 2.575
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.838
Distribution
MDCK 0.0000128
BBB 0.05
PPB 0.901021
VDSS 2.021
Metabolism
FU 0.0439335
CYP1A2-inh 0.035
CYP1A2-sub 0.362
CYP2c19-inh 0.149
CYP2c19-sub 0.98
CYP2c9-inh 0.172
CYP2c9-sub 0.26
CYP2d6-inh 0.836
CYP2d6-sub 0.907
CYP3a4-inh 0.645
CYP3a4-sub 0.894
Excretion
CL 15.273
T12 0.253
Toxicity
hERG 0.024
Ames 0.002
ROA 0.485
SkinSen 0.949
Carcinogencity 0.103
EI 0.095
Respiratory 0.985
NR-Aromatase 0.829
Antiviral Prediction
Antiviral No
Prediction 0.732128
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