Chemoinformaics analysis of 2-ETHENYL-2,6,6-TRIMETHYLOXANE


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 16
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.467 nHRing 1
Solubility: LogP 1.72 No. of Aliphatic Rings 1
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 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 0 BPOL 19.7937
QED 0.595
Synth 5.01
Natural Product Likeliness 3.549
NR-PPAR-gamma 0.091
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.032
HIA 0.064
CACO-2 -4.766
MDCK 0.00000916
BBB 0.715
PPB 0.744345
VDSS 1.029
FU 0.214854
CYP1A2-inh 0.011
CYP1A2-sub 0.261
CYP2c19-inh 0.01
CYP2c19-sub 0.836
CYP2c9-inh 0.046
CYP2c9-sub 0.072
CYP2d6-inh 0.003
CYP2d6-sub 0.097
CYP3a4-inh 0.402
CYP3a4-sub 0.251
CL 8.687
T12 0.414
hERG 0.006
Ames 0.034
ROA 0.06
SkinSen 0.033
Carcinogencity 0.103
EI 0.01
Respiratory 0.161
NR-Aromatase 0.68
Antiviral No
Prediction 0.926017