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


Molecular Weight 286.283 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 286.084 nRing 3
Solubility: LogS -3.242 nHRing 1
Solubility: LogP 0.882 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 40.0651
nHD 1 BPOL 18.3849
QED 0.88
Synth 4.076
Natural Product Likeliness 0.919
NR-PPAR-gamma 0.103
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.678
MDCK 0.000029
BBB 0.803
PPB 0.759443
VDSS 0.941
FU 0.202384
CYP1A2-inh 0.369
CYP1A2-sub 0.636
CYP2c19-inh 0.111
CYP2c19-sub 0.714
CYP2c9-inh 0.072
CYP2c9-sub 0.09
CYP2d6-inh 0.015
CYP2d6-sub 0.223
CYP3a4-inh 0.025
CYP3a4-sub 0.508
CL 2.885
T12 0.377
hERG 0.014
Ames 0.971
ROA 0.854
SkinSen 0.59
Carcinogencity 0.735
EI 0.022
Respiratory 0.962
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.797082