Chemoinformaics analysis of 4,4-Dimethyloxetan-2-One


Molecular Weight 100.117 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 5
Exact Molecular Weight 100.052 nRing 1
Solubility: LogS -0.841 nHRing 1
Solubility: LogP 1.167 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 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 15.2883
nHD 0 BPOL 10.6297
QED 0.419
Synth 2.67
Natural Product Likeliness 1.504
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.007
CACO-2 -4.383
MDCK 0.0000417
BBB 0.987
PPB 0.267081
VDSS 0.821
FU 0.77379
CYP1A2-inh 0.265
CYP1A2-sub 0.36
CYP2c19-inh 0.162
CYP2c19-sub 0.776
CYP2c9-inh 0.025
CYP2c9-sub 0.442
CYP2d6-inh 0.01
CYP2d6-sub 0.369
CYP3a4-inh 0.012
CYP3a4-sub 0.251
CL 10.324
T12 0.791
hERG 0.008
Ames 0.021
ROA 0.034
SkinSen 0.535
Carcinogencity 0.477
EI 0.993
Respiratory 0.09
NR-Aromatase 0.005
Antiviral No
Prediction 0.940861