Chemoinformaics analysis of 1-Methyl-2-[(6Z,9Z)-6,9-pentadecadienyl]-4(1H)-quinolone


Molecular Weight 365.561 nRot 12
Heavy Atom Molecular Weight 330.281 nRig 14
Exact Molecular Weight 365.272 nRing 2
Solubility: LogS -2.808 nHRing 1
Solubility: LogP 5.534 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 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 25 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 66.9898
nHD 0 BPOL 37.6902
QED 0.302
Synth 2.565
Natural Product Likeliness 0.915
NR-PPAR-gamma 0.59
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.021
CACO-2 -4.828
MDCK 0.0000234
BBB 0.704
PPB 0.991693
VDSS 2.124
FU 0.00716727
CYP1A2-inh 0.303
CYP1A2-sub 0.707
CYP2c19-inh 0.585
CYP2c19-sub 0.322
CYP2c9-inh 0.324
CYP2c9-sub 0.952
CYP2d6-inh 0.58
CYP2d6-sub 0.948
CYP3a4-inh 0.753
CYP3a4-sub 0.131
CL 4.287
T12 0.799
hERG 0.463
Ames 0.819
ROA 0.061
SkinSen 0.965
Carcinogencity 0.363
EI 0.918
Respiratory 0.801
NR-Aromatase 0.25
Antiviral Yes
Prediction 0.812609