Chemoinformaics analysis of 1-Methyl-2-undecylquinolin-4(1H)-one


Molecular Weight 313.485 nRot 10
Heavy Atom Molecular Weight 282.237 nRig 12
Exact Molecular Weight 313.241 nRing 2
Solubility: LogS -6.361 nHRing 1
Solubility: LogP 6.694 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 57.6426
nHD 0 BPOL 33.6774
QED 0.522
Synth 2.088
Natural Product Likeliness 0.343
NR-PPAR-gamma 0.165
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.9
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.696
MDCK 0.0000115
BBB 0.897
PPB 0.976415
VDSS 1.759
FU 0.0078816
CYP1A2-inh 0.534
CYP1A2-sub 0.295
CYP2c19-inh 0.59
CYP2c19-sub 0.363
CYP2c9-inh 0.243
CYP2c9-sub 0.939
CYP2d6-inh 0.371
CYP2d6-sub 0.817
CYP3a4-inh 0.367
CYP3a4-sub 0.123
CL 4.449
T12 0.072
hERG 0.18
Ames 0.734
ROA 0.094
SkinSen 0.947
Carcinogencity 0.12
EI 0.973
Respiratory 0.565
NR-Aromatase 0.096
Antiviral Yes
Prediction 0.784088