Chemoinformaics analysis of 1-Methyl-2-tridecylquinolin-4-one


Molecular Weight 341.539 nRot 12
Heavy Atom Molecular Weight 306.259 nRig 12
Exact Molecular Weight 341.272 nRing 2
Solubility: LogS -6.654 nHRing 1
Solubility: LogP 7.612 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 63.6498
nHD 0 BPOL 37.6902
QED 0.41
Synth 2.126
Natural Product Likeliness 0.316
NR-PPAR-gamma 0.304
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.568
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.776
MDCK 0.0000102
BBB 0.669
PPB 0.980747
VDSS 2.357
FU 0.00628019
CYP1A2-inh 0.298
CYP1A2-sub 0.218
CYP2c19-inh 0.489
CYP2c19-sub 0.208
CYP2c9-inh 0.146
CYP2c9-sub 0.947
CYP2d6-inh 0.32
CYP2d6-sub 0.716
CYP3a4-inh 0.329
CYP3a4-sub 0.103
CL 4.387
T12 0.048
hERG 0.206
Ames 0.674
ROA 0.087
SkinSen 0.954
Carcinogencity 0.081
EI 0.973
Respiratory 0.57
NR-Aromatase 0.133
Antiviral Yes
Prediction 0.810181