Chemoinformaics analysis of 1-Methoxynaphthalene


Molecular Weight 158.2 nRot 1
Heavy Atom Molecular Weight 148.12 nRig 11
Exact Molecular Weight 158.073 nRing 2
Solubility: LogS -4.023 nHRing 0
Solubility: LogP 3.265 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 25.8399
nHD 0 BPOL 11.7681
QED 0.62
Synth 1.26
Natural Product Likeliness -0.358
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.019
HIA 0.003
CACO-2 -4.385
MDCK 0.0000235
BBB 0.604
PPB 0.955463
VDSS 1.266
FU 0.042642
CYP1A2-inh 0.991
CYP1A2-sub 0.945
CYP2c19-inh 0.927
CYP2c19-sub 0.681
CYP2c9-inh 0.37
CYP2c9-sub 0.875
CYP2d6-inh 0.314
CYP2d6-sub 0.917
CYP3a4-inh 0.256
CYP3a4-sub 0.346
CL 10.48
T12 0.479
hERG 0.131
Ames 0.671
ROA 0.047
SkinSen 0.831
Carcinogencity 0.88
EI 0.994
Respiratory 0.315
NR-Aromatase 0.021
Antiviral No
Prediction 0.652552