Chemoinformaics analysis of 2-Methyl-1,10-phenanthroline


Molecular Weight 194.237 nRot 0
Heavy Atom Molecular Weight 184.157 nRig 16
Exact Molecular Weight 194.084 nRing 3
Solubility: LogS -1.909 nHRing 2
Solubility: LogP 2.257 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 14
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 2 APOL 30.5779
nHD 0 BPOL 12.3121
QED 0.514
Synth 1.919
Natural Product Likeliness -0.917
NR-PPAR-gamma 0.96
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.038
HIA 0.004
CACO-2 -4.67
MDCK 0.0000259
BBB 0.9
PPB 0.949416
VDSS 1.405
FU 0.0436402
CYP1A2-inh 0.981
CYP1A2-sub 0.916
CYP2c19-inh 0.482
CYP2c19-sub 0.513
CYP2c9-inh 0.142
CYP2c9-sub 0.703
CYP2d6-inh 0.301
CYP2d6-sub 0.828
CYP3a4-inh 0.228
CYP3a4-sub 0.251
CL 3.83
T12 0.345
hERG 0.037
Ames 0.875
ROA 0.241
SkinSen 0.794
Carcinogencity 0.628
EI 0.958
Respiratory 0.771
NR-Aromatase 0.132
Antiviral Yes
Prediction 0.669794