Chemoinformaics analysis of 2,6-Dimethylnaphthalene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -4.92 nHRing 0
Solubility: LogP 4.299 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 28.0415
nHD 0 BPOL 12.0385
QED 0.548
Synth 1.414
Natural Product Likeliness -0.393
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.095
Pgp-sub 0.017
HIA 0.003
CACO-2 -4.43
MDCK 0.0000171
BBB 0.827
PPB 0.963817
VDSS 0.874
FU 0.0368902
CYP1A2-inh 0.947
CYP1A2-sub 0.917
CYP2c19-inh 0.683
CYP2c19-sub 0.559
CYP2c9-inh 0.421
CYP2c9-sub 0.751
CYP2d6-inh 0.594
CYP2d6-sub 0.92
CYP3a4-inh 0.26
CYP3a4-sub 0.466
CL 10.436
T12 0.328
hERG 0.08
Ames 0.541
ROA 0.055
SkinSen 0.724
Carcinogencity 0.807
EI 0.994
Respiratory 0.036
NR-Aromatase 0.011
Antiviral No
Prediction 0.684524