Chemoinformaics analysis of Ethyl 4-hydroxy-3-methylbut-2-enoate


Molecular Weight 144.17 nRot 3
Heavy Atom Molecular Weight 132.074 nRig 2
Exact Molecular Weight 144.079 nRing 0
Solubility: LogS -0.211 nHRing 0
Solubility: LogP 0.648 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
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 12 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 22.0975
nHD 1 BPOL 14.6425
QED 0.432
Synth 2.88
Natural Product Likeliness 0.928
NR-PPAR-gamma 0.487
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.408
MDCK 0.0000559
BBB 0.99
PPB 0.444731
VDSS 0.813
FU 0.814643
CYP1A2-inh 0.151
CYP1A2-sub 0.188
CYP2c19-inh 0.039
CYP2c19-sub 0.623
CYP2c9-inh 0.007
CYP2c9-sub 0.12
CYP2d6-inh 0.009
CYP2d6-sub 0.197
CYP3a4-inh 0.025
CYP3a4-sub 0.26
CL 10.714
T12 0.901
hERG 0.072
Ames 0.068
ROA 0.017
SkinSen 0.965
Carcinogencity 0.034
EI 0.993
Respiratory 0.042
NR-Aromatase 0.03
Antiviral No
Prediction 0.944201