Chemoinformaics analysis of Furo[2,3-f]chromen-7-one


Molecular Weight 186.166 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 23
Exact Molecular Weight 186.032 nRing 3
Solubility: LogS -3.141 nHRing 2
Solubility: LogP 6.596 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 24.7768
nHD 0 BPOL 10.3592
QED 0.643
Synth 3.754
Natural Product Likeliness 2.726
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.923
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.843
MDCK 0.00002
BBB 0.046
PPB 1.00471
VDSS 4.293
FU 0.0160206
CYP1A2-inh 0.744
CYP1A2-sub 0.679
CYP2c19-inh 0.957
CYP2c19-sub 0.262
CYP2c9-inh 0.874
CYP2c9-sub 0.968
CYP2d6-inh 0.877
CYP2d6-sub 0.889
CYP3a4-inh 0.708
CYP3a4-sub 0.502
CL 11.443
T12 0.208
hERG 0.615
Ames 0.013
ROA 0.472
SkinSen 0.931
Carcinogencity 0.357
EI 0.035
Respiratory 0.799
NR-Aromatase 0.906
Antiviral No
Prediction 0.593953