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

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Chemoinformaics analysis of xyridin B


Physiochemical Properties
Molecular Weight 246.218 nRot 2
Heavy Atom Molecular Weight 236.138 nRig 17
Exact Molecular Weight 246.053 nRing 3
Solubility: LogS -3.931 nHRing 2
Solubility: LogP 2.398 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 32.3879
nHD 0 BPOL 16.9761
Medicinal Chemistry Properties
QED 0.759
Synth 2.515
Natural Product Likeliness 0.337
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.08
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.668
Distribution
MDCK 0.00003
BBB 0.069
PPB 0.90997
VDSS 0.87
Metabolism
FU 0.130118
CYP1A2-inh 0.987
CYP1A2-sub 0.37
CYP2c19-inh 0.85
CYP2c19-sub 0.155
CYP2c9-inh 0.49
CYP2c9-sub 0.81
CYP2d6-inh 0.884
CYP2d6-sub 0.547
CYP3a4-inh 0.783
CYP3a4-sub 0.129
Excretion
CL 9.35
T12 0.341
Toxicity
hERG 0.041
Ames 0.054
ROA 0.092
SkinSen 0.263
Carcinogencity 0.839
EI 0.208
Respiratory 0.471
NR-Aromatase 0.166
Antiviral Prediction
Antiviral Yes
Prediction 0.72009
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