Chemoinformaics analysis of 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene


Molecular Weight 220.293 nRot 1
Heavy Atom Molecular Weight 208.197 nRig 16
Exact Molecular Weight 220.056 nRing 3
Solubility: LogS -3.261 nHRing 3
Solubility: LogP 2.528 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 32.5455
nHD 0 BPOL 17.9705
QED 0.723
Synth 4.286
Natural Product Likeliness 0.483
NR-PPAR-gamma 0.711
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.362
MDCK 0.0000368
BBB 0.232
PPB 0.95564
VDSS 1.468
FU 0.0302644
CYP1A2-inh 0.708
CYP1A2-sub 0.637
CYP2c19-inh 0.921
CYP2c19-sub 0.572
CYP2c9-inh 0.371
CYP2c9-sub 0.115
CYP2d6-inh 0.924
CYP2d6-sub 0.403
CYP3a4-inh 0.842
CYP3a4-sub 0.634
CL 12.857
T12 0.301
hERG 0.115
Ames 0.092
ROA 0.067
SkinSen 0.949
Carcinogencity 0.087
EI 0.174
Respiratory 0.932
NR-Aromatase 0.503
Antiviral No
Prediction 0.582148