Chemoinformaics analysis of 1,4-Dimethylnaphthalene


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -4.908 nHRing 0
Solubility: LogP 4.329 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 1.448
Natural Product Likeliness -0.186
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.204
HIA 0.003
CACO-2 -4.462
MDCK 0.000021
BBB 0.765
PPB 0.959089
VDSS 0.983
FU 0.0256699
CYP1A2-inh 0.978
CYP1A2-sub 0.929
CYP2c19-inh 0.822
CYP2c19-sub 0.683
CYP2c9-inh 0.468
CYP2c9-sub 0.827
CYP2d6-inh 0.679
CYP2d6-sub 0.935
CYP3a4-inh 0.432
CYP3a4-sub 0.381
CL 9.635
T12 0.169
hERG 0.046
Ames 0.765
ROA 0.08
SkinSen 0.833
Carcinogencity 0.847
EI 0.998
Respiratory 0.266
NR-Aromatase 0.014
Antiviral No
Prediction 0.670002