Chemoinformaics analysis of methyl 3-(4-hydroxyphenyl)-2-methoxycarbonylpropionate


Molecular Weight 238.239 nRot 4
Heavy Atom Molecular Weight 224.127 nRig 8
Exact Molecular Weight 238.084 nRing 1
Solubility: LogS -1.848 nHRing 0
Solubility: LogP 1.643 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 33.3851
nHD 1 BPOL 19.2529
QED 0.623
Synth 1.998
Natural Product Likeliness 0.4
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.527
MDCK 0.0000227
BBB 0.457
PPB 0.373119
VDSS 1.025
FU 0.69181
CYP1A2-inh 0.306
CYP1A2-sub 0.424
CYP2c19-inh 0.797
CYP2c19-sub 0.48
CYP2c9-inh 0.096
CYP2c9-sub 0.606
CYP2d6-inh 0.022
CYP2d6-sub 0.63
CYP3a4-inh 0.081
CYP3a4-sub 0.346
CL 10.507
T12 0.914
hERG 0.034
Ames 0.025
ROA 0.028
SkinSen 0.611
Carcinogencity 0.1
EI 0.762
Respiratory 0.055
NR-Aromatase 0.011
Antiviral No
Prediction 0.595273