Chemoinformaics analysis of 4-Ethylbenzaldehyde


Molecular Weight 134.178 nRot 2
Heavy Atom Molecular Weight 124.098 nRig 1
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -7.126 nHRing 0
Solubility: LogP 8.871 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 22.4999
nHD 0 BPOL 10.9001
QED 0.216
Synth 1.796
Natural Product Likeliness 0.565
NR-PPAR-gamma 0.135
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.833
MDCK 0.00000987
BBB 0.135
PPB 1.00293
VDSS 3.168
FU 0.011032
CYP1A2-inh 0.243
CYP1A2-sub 0.184
CYP2c19-inh 0.369
CYP2c19-sub 0.065
CYP2c9-inh 0.106
CYP2c9-sub 0.946
CYP2d6-inh 0.343
CYP2d6-sub 0.203
CYP3a4-inh 0.408
CYP3a4-sub 0.053
CL 4.337
T12 0.056
hERG 0.164
Ames 0.011
ROA 0.026
SkinSen 0.968
Carcinogencity 0.051
EI 0.952
Respiratory 0.29
NR-Aromatase 0.021
Antiviral No
Prediction 0.906329