Chemoinformaics analysis of 2-Methoxy-9H-xanthen-9-one


Molecular Weight 226.231 nRot 1
Heavy Atom Molecular Weight 216.151 nRig 17
Exact Molecular Weight 226.063 nRing 3
Solubility: LogS -4.656 nHRing 1
Solubility: LogP 3.392 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 32.4539
nHD 0 BPOL 14.3721
QED 0.599
Synth 1.718
Natural Product Likeliness 0.075
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.781
Pgp-sub 0.244
HIA 0.003
CACO-2 -4.73
MDCK 0.0000258
BBB 0.166
PPB 0.904569
VDSS 0.646
FU 0.0948583
CYP1A2-inh 0.977
CYP1A2-sub 0.944
CYP2c19-inh 0.874
CYP2c19-sub 0.402
CYP2c9-inh 0.525
CYP2c9-sub 0.917
CYP2d6-inh 0.657
CYP2d6-sub 0.919
CYP3a4-inh 0.516
CYP3a4-sub 0.311
CL 2.519
T12 0.216
hERG 0.21
Ames 0.866
ROA 0.206
SkinSen 0.874
Carcinogencity 0.891
EI 0.988
Respiratory 0.504
NR-Aromatase 0.195
Antiviral Yes
Prediction 0.664399