Chemoinformaics analysis of 2,3-Dimethylnaphthalene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -5.055 nHRing 0
Solubility: LogP 4.334 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 1.418
Natural Product Likeliness -0.351
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.324
HIA 0.003
CACO-2 -4.467
MDCK 0.0000193
BBB 0.793
PPB 0.965975
VDSS 0.997
FU 0.0337762
CYP1A2-inh 0.967
CYP1A2-sub 0.926
CYP2c19-inh 0.818
CYP2c19-sub 0.522
CYP2c9-inh 0.36
CYP2c9-sub 0.803
CYP2d6-inh 0.444
CYP2d6-sub 0.916
CYP3a4-inh 0.151
CYP3a4-sub 0.337
CL 10.235
T12 0.248
hERG 0.045
Ames 0.765
ROA 0.035
SkinSen 0.833
Carcinogencity 0.824
EI 0.996
Respiratory 0.036
NR-Aromatase 0.018
Antiviral No
Prediction 0.686036