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Chemoinformaics analysis of Barringtoside C


Physiochemical Properties
Molecular Weight 258.274 nRot 7
Heavy Atom Molecular Weight 240.13 nRig 5
Exact Molecular Weight 258.122 nRing 1
Solubility: LogS -4.288 nHRing 1
Solubility: LogP 4.977 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 36.5823
nHD 3 BPOL 21.8017
Medicinal Chemistry Properties
QED 0.268
Synth 3.454
Natural Product Likeliness 2.883
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.189
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.53
Distribution
MDCK 0.0000249
BBB 0.718
PPB 0.896693
VDSS 3.332
Metabolism
FU 0.0721423
CYP1A2-inh 0.548
CYP1A2-sub 0.568
CYP2c19-inh 0.488
CYP2c19-sub 0.88
CYP2c9-inh 0.142
CYP2c9-sub 0.928
CYP2d6-inh 0.24
CYP2d6-sub 0.878
CYP3a4-inh 0.262
CYP3a4-sub 0.211
Excretion
CL 4.325
T12 0.793
Toxicity
hERG 0.012
Ames 0.017
ROA 0.032
SkinSen 0.976
Carcinogencity 0.898
EI 0.986
Respiratory 0.97
NR-Aromatase 0.195
Antiviral Prediction
Antiviral No
Prediction 0.51816
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