Chemoinformaics analysis of 7-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]nona-2,8-diene


Molecular Weight 204.269 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 13
Exact Molecular Weight 204.115 nRing 2
Solubility: LogS -1.944 nHRing 2
Solubility: LogP 1.342 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 0.508
Synth 5.087
Natural Product Likeliness 2.065
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.454
MDCK 0.0000347
BBB 0.957
PPB 0.832944
VDSS 0.651
FU 0.118657
CYP1A2-inh 0.51
CYP1A2-sub 0.767
CYP2c19-inh 0.714
CYP2c19-sub 0.863
CYP2c9-inh 0.134
CYP2c9-sub 0.963
CYP2d6-inh 0.843
CYP2d6-sub 0.939
CYP3a4-inh 0.639
CYP3a4-sub 0.238
CL 4.591
T12 0.388
hERG 0.064
Ames 0.28
ROA 0.091
SkinSen 0.912
Carcinogencity 0.907
EI 0.286
Respiratory 0.655
NR-Aromatase 0.056
Antiviral Yes
Prediction 0.603212