Chemoinformaics analysis of 2,5-Dihydroxy-4-methoxy-9H-fluoren-9-one


Molecular Weight 242.23 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 16
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -4.508 nHRing 0
Solubility: LogP 2.804 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0
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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 33.2559
nHD 2 BPOL 12.6361
QED 0.687
Synth 2.248
Natural Product Likeliness 1.565
NR-PPAR-gamma 0.877
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.009
CACO-2 -4.811
MDCK 0.0000151
BBB 0.11
PPB 0.963517
VDSS 0.637
FU 0.0256191
CYP1A2-inh 0.892
CYP1A2-sub 0.79
CYP2c19-inh 0.169
CYP2c19-sub 0.065
CYP2c9-inh 0.413
CYP2c9-sub 0.835
CYP2d6-inh 0.589
CYP2d6-sub 0.568
CYP3a4-inh 0.762
CYP3a4-sub 0.179
CL 9.152
T12 0.502
hERG 0.034
Ames 0.875
ROA 0.237
SkinSen 0.105
Carcinogencity 0.371
EI 0.959
Respiratory 0.174
NR-Aromatase 0.529
Antiviral Yes
Prediction 0.718282