Chemoinformaics analysis of 2H,10H-[1,3]Dioxolo[4,5-B]xanthen-10-one


Molecular Weight 240.214 nRot 0
Heavy Atom Molecular Weight 232.15 nRig 21
Exact Molecular Weight 240.042 nRing 4
Solubility: LogS -5.315 nHRing 2
Solubility: LogP 3.351 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 31.9223
nHD 0 BPOL 14.1017
QED 0.567
Synth 2.06
Natural Product Likeliness 0.459
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.177
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.839
MDCK 0.000032
BBB 0.082
PPB 0.925546
VDSS 0.671
FU 0.0824699
CYP1A2-inh 0.988
CYP1A2-sub 0.337
CYP2c19-inh 0.941
CYP2c19-sub 0.158
CYP2c9-inh 0.615
CYP2c9-sub 0.898
CYP2d6-inh 0.952
CYP2d6-sub 0.9
CYP3a4-inh 0.898
CYP3a4-sub 0.177
CL 8.368
T12 0.17
hERG 0.109
Ames 0.819
ROA 0.14
SkinSen 0.78
Carcinogencity 0.939
EI 0.959
Respiratory 0.439
NR-Aromatase 0.369
Antiviral Yes
Prediction 0.581414