Chemoinformaics analysis of 1,8-Dimethoxy-3-methylnaphthalene


Molecular Weight 202.253 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 19
Exact Molecular Weight 202.099 nRing 2
Solubility: LogS -2.021 nHRing 0
Solubility: LogP 1.521 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 32.6491
nHD 0 BPOL 17.5169
QED 0.607
Synth 5.955
Natural Product Likeliness 3.188
NR-PPAR-gamma 0.744
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.297
Pgp-sub 0
HIA 0.018
CACO-2 -4.738
MDCK 0.000017
BBB 0.704
PPB 0.61804
VDSS 1.572
FU 0.385377
CYP1A2-inh 0.02
CYP1A2-sub 0.131
CYP2c19-inh 0.029
CYP2c19-sub 0.872
CYP2c9-inh 0.054
CYP2c9-sub 0.082
CYP2d6-inh 0.008
CYP2d6-sub 0.206
CYP3a4-inh 0.466
CYP3a4-sub 0.581
CL 15.492
T12 0.314
hERG 0.006
Ames 0.014
ROA 0.874
SkinSen 0.224
Carcinogencity 0.381
EI 0.025
Respiratory 0.341
NR-Aromatase 0.193
Antiviral No
Prediction 0.655796