Chemoinformaics analysis of 9H-Xanthen-9-one, 2-hydroxy-3-methoxy-


Molecular Weight 242.23 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 17
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -3.635 nHRing 1
Solubility: LogP 2.885 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 16
nHA 4 APOL 33.2559
nHD 1 BPOL 14.3721
QED 0.666
Synth 1.96
Natural Product Likeliness 0.712
NR-PPAR-gamma 0.101
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.951
HIA 0.005
CACO-2 -4.809
MDCK 0.0000204
BBB 0.166
PPB 0.906437
VDSS 0.605
FU 0.114461
CYP1A2-inh 0.965
CYP1A2-sub 0.947
CYP2c19-inh 0.678
CYP2c19-sub 0.251
CYP2c9-inh 0.525
CYP2c9-sub 0.89
CYP2d6-inh 0.554
CYP2d6-sub 0.888
CYP3a4-inh 0.359
CYP3a4-sub 0.274
CL 3.925
T12 0.653
hERG 0.059
Ames 0.78
ROA 0.194
SkinSen 0.919
Carcinogencity 0.735
EI 0.977
Respiratory 0.405
NR-Aromatase 0.692
Antiviral Yes
Prediction 0.624294