Chemoinformaics analysis of Methyl acetoacetate


Molecular Weight 116.116 nRot 2
Heavy Atom Molecular Weight 108.052 nRig 2
Exact Molecular Weight 116.047 nRing 0
Solubility: LogS -0.006 nHRing 0
Solubility: LogP -0.237 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 16.0903
nHD 0 BPOL 11.4977
QED 0.38
Synth 2.023
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.02
HIA 0.008
CACO-2 -4.496
MDCK 0.0000494
BBB 0.966
PPB 0.171452
VDSS 0.41
FU 0.835114
CYP1A2-inh 0.04
CYP1A2-sub 0.511
CYP2c19-inh 0.049
CYP2c19-sub 0.7
CYP2c9-inh 0.009
CYP2c9-sub 0.253
CYP2d6-inh 0.004
CYP2d6-sub 0.359
CYP3a4-inh 0.008
CYP3a4-sub 0.293
CL 7.772
T12 0.908
hERG 0.044
Ames 0.021
ROA 0.193
SkinSen 0.894
Carcinogencity 0.07
EI 0.993
Respiratory 0.758
NR-Aromatase 0.007
Antiviral No
Prediction 0.965905