Chemoinformaics analysis of 1,7-Dimethylnaphthalene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -4.957 nHRing 0
Solubility: LogP 4.287 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 1.474
Natural Product Likeliness -0.583
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.046
Pgp-sub 0.067
HIA 0.003
CACO-2 -4.445
MDCK 0.0000184
BBB 0.786
PPB 0.960679
VDSS 1.016
FU 0.0351518
CYP1A2-inh 0.97
CYP1A2-sub 0.921
CYP2c19-inh 0.837
CYP2c19-sub 0.617
CYP2c9-inh 0.484
CYP2c9-sub 0.816
CYP2d6-inh 0.666
CYP2d6-sub 0.929
CYP3a4-inh 0.303
CYP3a4-sub 0.411
CL 10.057
T12 0.214
hERG 0.06
Ames 0.684
ROA 0.068
SkinSen 0.695
Carcinogencity 0.836
EI 0.996
Respiratory 0.062
NR-Aromatase 0.011
Antiviral No
Prediction 0.682036