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

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Chemoinformaics analysis of boscalid


Physiochemical Properties
Molecular Weight 343.213 nRot 3
Heavy Atom Molecular Weight 331.117 nRig 19
Exact Molecular Weight 342.033 nRing 3
Solubility: LogS -5.307 nHRing 1
Solubility: LogP 4.323 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 1 No. of Arom Bond 18
nHA 2 APOL 45.4235
nHD 1 BPOL 15.6365
Medicinal Chemistry Properties
QED 0.655
Synth 1.758
Natural Product Likeliness -1.619
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.689
Distribution
MDCK 0.0000112
BBB 0.093
PPB 0.996953
VDSS 0.794
Metabolism
FU 0.00778043
CYP1A2-inh 0.894
CYP1A2-sub 0.425
CYP2c19-inh 0.935
CYP2c19-sub 0.095
CYP2c9-inh 0.907
CYP2c9-sub 0.904
CYP2d6-inh 0.445
CYP2d6-sub 0.758
CYP3a4-inh 0.322
CYP3a4-sub 0.311
Excretion
CL 2.022
T12 0.116
Toxicity
hERG 0.282
Ames 0.812
ROA 0.583
SkinSen 0.071
Carcinogencity 0.673
EI 0.508
Respiratory 0.723
NR-Aromatase 0.862
Antiviral Prediction
Antiviral Yes
Prediction 0.815319
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