Chemoinformaics analysis of 9-(trideuterio(113c)methoxy)furo[3,2-g]chromen-7-one


Molecular Weight 220.203 nRot 2
Heavy Atom Molecular Weight 209.12 nRig 16
Exact Molecular Weight 220.064 nRing 3
Solubility: LogS -4.283 nHRing 2
Solubility: LogP 2.806 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 28.5823
nHD 0 BPOL 14.1017
QED 0.492
Synth 3.977
Natural Product Likeliness 0.856
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0
HIA 0.008
CACO-2 -4.613
MDCK 0.0000245
BBB 0.032
PPB 0.953659
VDSS 1.083
FU 0.0499788
CYP1A2-inh 0.994
CYP1A2-sub 0.711
CYP2c19-inh 0.983
CYP2c19-sub 0.074
CYP2c9-inh 0.959
CYP2c9-sub 0.087
CYP2d6-inh 0.704
CYP2d6-sub 0.051
CYP3a4-inh 0.767
CYP3a4-sub 0.423
CL 9.575
T12 0.71
hERG 0.01
Ames 0.898
ROA 0.986
SkinSen 0.533
Carcinogencity 0.959
EI 0.091
Respiratory 0.99
NR-Aromatase 0.925
Antiviral Yes
Prediction 0.666429