Chemoinformaics analysis of 1,4,7-Trihydroxy-5-methoxyfluoren-9-one


Molecular Weight 258.229 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 16
Exact Molecular Weight 258.053 nRing 3
Solubility: LogS -5.219 nHRing 0
Solubility: LogP 2.96 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 34.0579
nHD 3 BPOL 12.6361
QED 0.581
Synth 2.446
Natural Product Likeliness 1.626
NR-PPAR-gamma 0.802
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.008
HIA 0.019
CACO-2 -4.983
MDCK 0.00000986
BBB 0.029
PPB 0.973
VDSS 0.559
FU 0.0296
CYP1A2-inh 0.864
CYP1A2-sub 0.741
CYP2c19-inh 0.06
CYP2c19-sub 0.06
CYP2c9-inh 0.348
CYP2c9-sub 0.821
CYP2d6-inh 0.302
CYP2d6-sub 0.521
CYP3a4-inh 0.574
CYP3a4-sub 0.153
CL 12.106
T12 0.525
hERG 0.026
Ames 0.886
ROA 0.163
SkinSen 0.234
Carcinogencity 0.226
EI 0.967
Respiratory 0.113
NR-Aromatase 0.565
Antiviral Yes
Prediction 0.703105