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Chemoinformaics analysis of Oxoxylopine


Physiochemical Properties
Molecular Weight 291.262 nRot 0
Heavy Atom Molecular Weight 282.19 nRig 25
Exact Molecular Weight 291.053 nRing 5
Solubility: LogS -5.742 nHRing 2
Solubility: LogP 3.235 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 38.6991
nHD 1 BPOL 14.5089
Medicinal Chemistry Properties
QED 0.539
Synth 2.722
Natural Product Likeliness 1.491
NR-PPAR-gamma 0.574
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 0.003
CACO-2 -4.861
Distribution
MDCK 0.0000158
BBB 0.068
PPB 0.977759
VDSS 0.712
Metabolism
FU 0.0168036
CYP1A2-inh 0.972
CYP1A2-sub 0.166
CYP2c19-inh 0.74
CYP2c19-sub 0.065
CYP2c9-inh 0.569
CYP2c9-sub 0.851
CYP2d6-inh 0.853
CYP2d6-sub 0.694
CYP3a4-inh 0.819
CYP3a4-sub 0.109
Excretion
CL 13.94
T12 0.247
Toxicity
hERG 0.048
Ames 0.893
ROA 0.124
SkinSen 0.088
Carcinogencity 0.943
EI 0.596
Respiratory 0.833
NR-Aromatase 0.677
Antiviral Prediction
Antiviral Yes
Prediction 0.85012
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