Chemoinformaics analysis of 3-Oxobutyl acetate


Molecular Weight 130.143 nRot 3
Heavy Atom Molecular Weight 120.063 nRig 2
Exact Molecular Weight 130.063 nRing 0
Solubility: LogS 0.347 nHRing 0
Solubility: LogP -0.317 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 19.0939
nHD 0 BPOL 13.5041
QED 0.523
Synth 2.07
Natural Product Likeliness 0.709
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.374
MDCK 0.0000485
BBB 0.985
PPB 0.200862
VDSS 0.499
FU 0.871662
CYP1A2-inh 0.178
CYP1A2-sub 0.164
CYP2c19-inh 0.081
CYP2c19-sub 0.562
CYP2c9-inh 0.01
CYP2c9-sub 0.348
CYP2d6-inh 0.013
CYP2d6-sub 0.434
CYP3a4-inh 0.01
CYP3a4-sub 0.257
CL 5.613
T12 0.894
hERG 0.033
Ames 0.097
ROA 0.016
SkinSen 0.247
Carcinogencity 0.058
EI 0.989
Respiratory 0.022
NR-Aromatase 0.005
Antiviral No
Prediction 0.973242