Chemoinformaics analysis of 4-HYDROXYXANTHEN-9-ONE


Molecular Weight 212.204 nRot 0
Heavy Atom Molecular Weight 204.14 nRig 10
Exact Molecular Weight 212.047 nRing 3
Solubility: LogS 0.038 nHRing 1
Solubility: LogP -1.784 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 29.4503
nHD 1 BPOL 10.6297
QED 0.089
Synth 4.817
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.034
HIA 0.988
CACO-2 -5.937
MDCK 0.000108263
BBB 0.321
PPB 0.557996
VDSS 0.356
FU 0.545176
CYP1A2-inh 0.003
CYP1A2-sub 0.028
CYP2c19-inh 0.012
CYP2c19-sub 0.05
CYP2c9-inh 0.001
CYP2c9-sub 0.81
CYP2d6-inh 0.003
CYP2d6-sub 0.117
CYP3a4-inh 0.005
CYP3a4-sub 0.002
CL 0.879
T12 0.562
hERG 0.004
Ames 0.025
ROA 0.162
SkinSen 0.045
Carcinogencity 0.063
EI 0.008
Respiratory 0.55
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.664399