Chemoinformaics analysis of Propionic-Aldehyde


Molecular Weight 58.08 nRot 1
Heavy Atom Molecular Weight 52.032 nRig 1
Exact Molecular Weight 58.0419 nRing 0
Solubility: LogS 0.861 nHRing 0
Solubility: LogP 0.272 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 10 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 9.81276
nHD 0 BPOL 6.88724
QED 0.403
Synth 2.626
Natural Product Likeliness 1.072
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.028
HIA 0.005
CACO-2 -4.208
MDCK 0.0000324
BBB 0.936
PPB 0.322902
VDSS 1.021
FU 0.809176
CYP1A2-inh 0.225
CYP1A2-sub 0.502
CYP2c19-inh 0.033
CYP2c19-sub 0.702
CYP2c9-inh 0.007
CYP2c9-sub 0.442
CYP2d6-inh 0.01
CYP2d6-sub 0.578
CYP3a4-inh 0.006
CYP3a4-sub 0.209
CL 8.775
T12 0.76
hERG 0.054
Ames 0.548
ROA 0.198
SkinSen 0.946
Carcinogencity 0.04
EI 0.994
Respiratory 0.959
NR-Aromatase 0.01
Antiviral No
Prediction 0.934361