Chemoinformaics analysis of 2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene


Molecular Weight 204.269 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 13
Exact Molecular Weight 204.115 nRing 2
Solubility: LogS -2.075 nHRing 2
Solubility: LogP 1.246 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.9827
nHD 0 BPOL 19.5233
QED 0.643
Synth 4.713
Natural Product Likeliness 2.406
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.012
HIA 0.005
CACO-2 -4.512
MDCK 0.0000193
BBB 0.888
PPB 0.831609
VDSS 0.694
FU 0.110437
CYP1A2-inh 0.471
CYP1A2-sub 0.746
CYP2c19-inh 0.78
CYP2c19-sub 0.846
CYP2c9-inh 0.191
CYP2c9-sub 0.937
CYP2d6-inh 0.918
CYP2d6-sub 0.913
CYP3a4-inh 0.798
CYP3a4-sub 0.326
CL 9.172
T12 0.372
hERG 0.054
Ames 0.071
ROA 0.112
SkinSen 0.957
Carcinogencity 0.714
EI 0.611
Respiratory 0.764
NR-Aromatase 0.041
Antiviral Yes
Prediction 0.603212