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


Molecular Weight 202.253 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 13
Exact Molecular Weight 202.099 nRing 2
Solubility: LogS -2.632 nHRing 2
Solubility: LogP 1.828 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 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 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 32.6491
nHD 0 BPOL 17.5169
QED 0.64
Synth 5.147
Natural Product Likeliness 2.776
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.525
MDCK 0.0000142
BBB 0.885
PPB 0.904286
VDSS 0.817
FU 0.0879073
CYP1A2-inh 0.368
CYP1A2-sub 0.425
CYP2c19-inh 0.462
CYP2c19-sub 0.819
CYP2c9-inh 0.083
CYP2c9-sub 0.628
CYP2d6-inh 0.935
CYP2d6-sub 0.88
CYP3a4-inh 0.626
CYP3a4-sub 0.32
CL 7.306
T12 0.572
hERG 0.004
Ames 0.986
ROA 0.676
SkinSen 0.94
Carcinogencity 0.974
EI 0.108
Respiratory 0.966
NR-Aromatase 0.304
Antiviral Yes
Prediction 0.587475