Chemoinformaics analysis of 2-(1,3-BENZODIOXOL-5-YL)-1-METHYLQUINOLIN-4-ONE


Molecular Weight 279.295 nRot 1
Heavy Atom Molecular Weight 266.191 nRig 0
Exact Molecular Weight 279.09 nRing 4
Solubility: LogS -4.166 nHRing 2
Solubility: LogP 4.228 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 40.5643
nHD 0 BPOL 19.0917
QED 0.476
Synth 1.261
Natural Product Likeliness 0.349
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.239
MDCK 0.0000174
BBB 0.982
PPB 0.934941
VDSS 2.476
FU 0.0866487
CYP1A2-inh 0.968
CYP1A2-sub 0.774
CYP2c19-inh 0.491
CYP2c19-sub 0.783
CYP2c9-inh 0.341
CYP2c9-sub 0.862
CYP2d6-inh 0.034
CYP2d6-sub 0.173
CYP3a4-inh 0.041
CYP3a4-sub 0.135
CL 7.372
T12 0.427
hERG 0.053
Ames 0.008
ROA 0.1
SkinSen 0.582
Carcinogencity 0.082
EI 0.984
Respiratory 0.51
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.826958