Chemoinformaics analysis of 9-Methoxycanthin-6-one N-oxide


Molecular Weight 266.256 nRot 1
Heavy Atom Molecular Weight 256.176 nRig 20
Exact Molecular Weight 266.069 nRing 4
Solubility: LogS -4.82 nHRing 3
Solubility: LogP 1.304 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 19
nHA 4 APOL 36.3239
nHD 0 BPOL 15.7841
QED 0.389
Synth 2.867
Natural Product Likeliness 0.585
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.918
MDCK 0.0000326
BBB 0.407
PPB 0.835587
VDSS 0.878
FU 0.0598527
CYP1A2-inh 0.941
CYP1A2-sub 0.951
CYP2c19-inh 0.132
CYP2c19-sub 0.721
CYP2c9-inh 0.016
CYP2c9-sub 0.605
CYP2d6-inh 0.06
CYP2d6-sub 0.316
CYP3a4-inh 0.015
CYP3a4-sub 0.272
CL 8.516
T12 0.667
hERG 0.083
Ames 0.983
ROA 0.066
SkinSen 0.076
Carcinogencity 0.977
EI 0.878
Respiratory 0.389
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.597125