Chemoinformaics analysis of 2-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 -0.423 nHRing 0
Solubility: LogP 0.28 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 2.213
Natural Product Likeliness 0.948
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.321
MDCK 0.0000403
BBB 0.98
PPB 0.264308
VDSS 0.554
FU 0.85126
CYP1A2-inh 0.066
CYP1A2-sub 0.122
CYP2c19-inh 0.028
CYP2c19-sub 0.336
CYP2c9-inh 0.004
CYP2c9-sub 0.153
CYP2d6-inh 0.015
CYP2d6-sub 0.273
CYP3a4-inh 0.009
CYP3a4-sub 0.248
CL 6.607
T12 0.943
hERG 0.042
Ames 0.912
ROA 0.02
SkinSen 0.479
Carcinogencity 0.165
EI 0.985
Respiratory 0.065
NR-Aromatase 0.004
Antiviral No
Prediction 0.973242