Chemoinformaics analysis of 5-(ethoxymethyl)furan-2-carbaldehyde


Molecular Weight 154.165 nRot 4
Heavy Atom Molecular Weight 144.085 nRig 6
Exact Molecular Weight 154.063 nRing 1
Solubility: LogS -1.16 nHRing 1
Solubility: LogP 0.963 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 22.4339
nHD 0 BPOL 14.3721
QED 0.619
Synth 2.4
Natural Product Likeliness -0.378
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.352
HIA 0.005
CACO-2 -4.555
MDCK 0.0000236
BBB 0.976
PPB 0.669163
VDSS 1.357
FU 0.54216
CYP1A2-inh 0.734
CYP1A2-sub 0.624
CYP2c19-inh 0.12
CYP2c19-sub 0.225
CYP2c9-inh 0.022
CYP2c9-sub 0.138
CYP2d6-inh 0.002
CYP2d6-sub 0.462
CYP3a4-inh 0.008
CYP3a4-sub 0.27
CL 6.663
T12 0.768
hERG 0.058
Ames 0.906
ROA 0.079
SkinSen 0.202
Carcinogencity 0.907
EI 0.967
Respiratory 0.071
NR-Aromatase 0.008
Antiviral No
Prediction 0.91833