Chemoinformaics analysis of ETHYLMETHYLMALEIC ANHYDRIDE


Molecular Weight 140.138 nRot 1
Heavy Atom Molecular Weight 132.074 nRig 6
Exact Molecular Weight 140.047 nRing 1
Solubility: LogS -1.147 nHRing 1
Solubility: LogP 1.853 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 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 7 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 19.4303
nHD 0 BPOL 11.4977
QED 0.623
Synth 3.607
Natural Product Likeliness 0.751
NR-PPAR-gamma 0.114
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.831
MDCK 0.0000197
BBB 0.043
PPB 0.925649
VDSS 0.69
FU 0.0872742
CYP1A2-inh 0.09
CYP1A2-sub 0.115
CYP2c19-inh 0.021
CYP2c19-sub 0.077
CYP2c9-inh 0.024
CYP2c9-sub 0.627
CYP2d6-inh 0.007
CYP2d6-sub 0.323
CYP3a4-inh 0.012
CYP3a4-sub 0.167
CL 13.686
T12 0.875
hERG 0.001
Ames 0.021
ROA 0.906
SkinSen 0.648
Carcinogencity 0.894
EI 0.892
Respiratory 0.627
NR-Aromatase 0.409
Antiviral No
Prediction 0.920191