Chemoinformaics analysis of 1,3-Dimethylnaphthalene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -4.823 nHRing 0
Solubility: LogP 4.286 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 1.494
Natural Product Likeliness -0.374
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.074
HIA 0.003
CACO-2 -4.441
MDCK 0.0000193
BBB 0.811
PPB 0.961432
VDSS 0.951
FU 0.0358315
CYP1A2-inh 0.961
CYP1A2-sub 0.928
CYP2c19-inh 0.873
CYP2c19-sub 0.695
CYP2c9-inh 0.377
CYP2c9-sub 0.773
CYP2d6-inh 0.43
CYP2d6-sub 0.917
CYP3a4-inh 0.184
CYP3a4-sub 0.336
CL 9.669
T12 0.368
hERG 0.048
Ames 0.71
ROA 0.045
SkinSen 0.8
Carcinogencity 0.787
EI 0.996
Respiratory 0.067
NR-Aromatase 0.011
Antiviral No
Prediction 0.680036