Chemoinformaics analysis of Canthin-6-one N-oxide


Molecular Weight 236.23 nRot 0
Heavy Atom Molecular Weight 228.166 nRig 20
Exact Molecular Weight 236.059 nRing 4
Solubility: LogS -4.569 nHRing 3
Solubility: LogP 1.081 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 19
nHA 3 APOL 32.5183
nHD 0 BPOL 12.0417
QED 0.344
Synth 2.815
Natural Product Likeliness 0.547
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.82
MDCK 0.0000371
BBB 0.491
PPB 0.815177
VDSS 0.759
FU 0.098808
CYP1A2-inh 0.96
CYP1A2-sub 0.885
CYP2c19-inh 0.13
CYP2c19-sub 0.626
CYP2c9-inh 0.02
CYP2c9-sub 0.164
CYP2d6-inh 0.042
CYP2d6-sub 0.121
CYP3a4-inh 0.014
CYP3a4-sub 0.218
CL 7.563
T12 0.732
hERG 0.044
Ames 0.981
ROA 0.101
SkinSen 0.116
Carcinogencity 0.975
EI 0.916
Respiratory 0.289
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.590758