Chemoinformaics analysis of 2-(1-HYDROXYETHYL)NAPHTHO(2,3-B)FURAN-4,9-DIONE


Molecular Weight 242.23 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 16
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -3.446 nHRing 1
Solubility: LogP 2.861 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 1
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 11
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 33.2559
nHD 1 BPOL 13.5041
QED 0.507
Synth 2.471
Natural Product Likeliness 0.654
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.137
Pgp-sub 0.002
HIA 0.045
CACO-2 -4.942
MDCK 0.000016
BBB 0.018
PPB 0.956652
VDSS 0.551
FU 0.0852749
CYP1A2-inh 0.982
CYP1A2-sub 0.343
CYP2c19-inh 0.398
CYP2c19-sub 0.106
CYP2c9-inh 0.59
CYP2c9-sub 0.593
CYP2d6-inh 0.632
CYP2d6-sub 0.295
CYP3a4-inh 0.185
CYP3a4-sub 0.123
CL 4.548
T12 0.811
hERG 0.006
Ames 0.546
ROA 0.335
SkinSen 0.819
Carcinogencity 0.826
EI 0.805
Respiratory 0.661
NR-Aromatase 0.779
Antiviral Yes
Prediction 0.670598