Chemoinformaics analysis of 1,2-DIMETHYLNAPHTHALENE


Molecular Weight 156.228 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 11
Exact Molecular Weight 156.094 nRing 2
Solubility: LogS -4.874 nHRing 0
Solubility: LogP 4.294 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 1.466
Natural Product Likeliness -0.366
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.576
HIA 0.003
CACO-2 -4.444
MDCK 0.0000216
BBB 0.77
PPB 0.959504
VDSS 0.968
FU 0.02832
CYP1A2-inh 0.978
CYP1A2-sub 0.916
CYP2c19-inh 0.824
CYP2c19-sub 0.582
CYP2c9-inh 0.466
CYP2c9-sub 0.835
CYP2d6-inh 0.606
CYP2d6-sub 0.921
CYP3a4-inh 0.328
CYP3a4-sub 0.35
CL 10.03
T12 0.186
hERG 0.039
Ames 0.74
ROA 0.052
SkinSen 0.849
Carcinogencity 0.85
EI 0.997
Respiratory 0.067
NR-Aromatase 0.023
Antiviral No
Prediction 0.673702