Chemoinformaics analysis of 1,4,6-Trimethylnaphthalene


Molecular Weight 170.255 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 11
Exact Molecular Weight 170.11 nRing 2
Solubility: LogS -5.617 nHRing 0
Solubility: LogP 4.728 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 0 APOL 31.0451
nHD 0 BPOL 14.0449
QED 0.564
Synth 1.65
Natural Product Likeliness -0.176
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.221
Pgp-sub 0.065
HIA 0.005
CACO-2 -4.564
MDCK 0.0000193
BBB 0.835
PPB 0.961866
VDSS 0.801
FU 0.0200212
CYP1A2-inh 0.952
CYP1A2-sub 0.943
CYP2c19-inh 0.763
CYP2c19-sub 0.78
CYP2c9-inh 0.534
CYP2c9-sub 0.811
CYP2d6-inh 0.822
CYP2d6-sub 0.943
CYP3a4-inh 0.498
CYP3a4-sub 0.538
CL 9.586
T12 0.142
hERG 0.058
Ames 0.75
ROA 0.066
SkinSen 0.673
Carcinogencity 0.843
EI 0.997
Respiratory 0.102
NR-Aromatase 0.011
Antiviral No
Prediction 0.643737