Chemoinformaics analysis of Naphtho[2,3-b]furan-4,9-dione


Molecular Weight 198.177 nRot 0
Heavy Atom Molecular Weight 192.129 nRig 17
Exact Molecular Weight 198.032 nRing 3
Solubility: LogS -4.645 nHRing 1
Solubility: LogP 2.845 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 26.4468
nHD 0 BPOL 9.49124
QED 0.555
Synth 2.254
Natural Product Likeliness 0.745
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.914
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.582
MDCK 0.0000191
BBB 0.084
PPB 0.954852
VDSS 1.172
FU 0.0177872
CYP1A2-inh 0.975
CYP1A2-sub 0.169
CYP2c19-inh 0.568
CYP2c19-sub 0.063
CYP2c9-inh 0.531
CYP2c9-sub 0.435
CYP2d6-inh 0.048
CYP2d6-sub 0.222
CYP3a4-inh 0.187
CYP3a4-sub 0.15
CL 4.98
T12 0.135
hERG 0.026
Ames 0.815
ROA 0.585
SkinSen 0.047
Carcinogencity 0.919
EI 0.974
Respiratory 0.085
NR-Aromatase 0.137
Antiviral No
Prediction 0.708795