Chemoinformaics analysis of 5-Methoxycanthin-6-one


Molecular Weight 250.257 nRot 1
Heavy Atom Molecular Weight 240.177 nRig 20
Exact Molecular Weight 250.074 nRing 4
Solubility: LogS -3.789 nHRing 3
Solubility: LogP 2.369 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 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 2 No. of Arom Bond 19
nHA 4 APOL 35.5219
nHD 0 BPOL 15.4861
QED 0.521
Synth 2.296
Natural Product Likeliness 0.064
NR-PPAR-gamma 0.063
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.703
MDCK 0.000023
BBB 0.97
PPB 0.931827
VDSS 0.613
FU 0.0282117
CYP1A2-inh 0.984
CYP1A2-sub 0.9
CYP2c19-inh 0.832
CYP2c19-sub 0.64
CYP2c9-inh 0.486
CYP2c9-sub 0.845
CYP2d6-inh 0.194
CYP2d6-sub 0.89
CYP3a4-inh 0.387
CYP3a4-sub 0.42
CL 6.356
T12 0.555
hERG 0.141
Ames 0.959
ROA 0.064
SkinSen 0.056
Carcinogencity 0.966
EI 0.736
Respiratory 0.731
NR-Aromatase 0.365
Antiviral Yes
Prediction 0.692605