Chemoinformaics analysis of 4-Methoxy-3-[(quinolin-8-yloxy)methyl]benzaldehyde


Molecular Weight 293.322 nRot 5
Heavy Atom Molecular Weight 278.202 nRig 18
Exact Molecular Weight 293.105 nRing 3
Solubility: LogS -3.842 nHRing 1
Solubility: LogP 2.654 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 43.5679
nHD 0 BPOL 20.5281
QED 0.674
Synth 2.012
Natural Product Likeliness -0.666
NR-PPAR-gamma 0.677
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.796
MDCK 0.000023
BBB 0.797
PPB 0.975721
VDSS 1.215
FU 0.0223974
CYP1A2-inh 0.963
CYP1A2-sub 0.785
CYP2c19-inh 0.95
CYP2c19-sub 0.366
CYP2c9-inh 0.76
CYP2c9-sub 0.856
CYP2d6-inh 0.117
CYP2d6-sub 0.867
CYP3a4-inh 0.534
CYP3a4-sub 0.355
CL 6.19
T12 0.565
hERG 0.339
Ames 0.914
ROA 0.039
SkinSen 0.191
Carcinogencity 0.83
EI 0.558
Respiratory 0.868
NR-Aromatase 0.64
Antiviral Yes
Prediction 0.838735