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


Molecular Weight 369.593 nRot 14
Heavy Atom Molecular Weight 330.281 nRig 12
Exact Molecular Weight 369.303 nRing 2
Solubility: LogS -6.86 nHRing 1
Solubility: LogP 8.461 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 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 39 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 69.6569
nHD 0 BPOL 41.7031
QED 0.323
Synth 2.167
Natural Product Likeliness 0.292
NR-PPAR-gamma 0.379
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.184
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.861
MDCK 0.00000862
BBB 0.373
PPB 0.9851
VDSS 2.932
FU 0.0053
CYP1A2-inh 0.171
CYP1A2-sub 0.198
CYP2c19-inh 0.392
CYP2c19-sub 0.109
CYP2c9-inh 0.107
CYP2c9-sub 0.953
CYP2d6-inh 0.24
CYP2d6-sub 0.579
CYP3a4-inh 0.285
CYP3a4-sub 0.086
CL 4.314
T12 0.032
hERG 0.227
Ames 0.584
ROA 0.08
SkinSen 0.96
Carcinogencity 0.057
EI 0.973
Respiratory 0.546
NR-Aromatase 0.141
Antiviral Yes
Prediction 0.828609