Chemoinformaics analysis of 8-Methoxy-3-methylnaphthalen-1-ol


Molecular Weight 188.226 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 19
Exact Molecular Weight 188.084 nRing 2
Solubility: LogS -2.604 nHRing 0
Solubility: LogP 1.486 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 2 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 2 No. of Arom Bond 11
nHA 2 APOL 29.6455
nHD 1 BPOL 13.7745
QED 0.467
Synth 5.983
Natural Product Likeliness 3.218
NR-PPAR-gamma 0.685
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0
HIA 0.157
CACO-2 -4.77
MDCK 0.0000173
BBB 0.923
PPB 0.609242
VDSS 1.761
FU 0.389174
CYP1A2-inh 0.039
CYP1A2-sub 0.483
CYP2c19-inh 0.141
CYP2c19-sub 0.884
CYP2c9-inh 0.142
CYP2c9-sub 0.029
CYP2d6-inh 0.006
CYP2d6-sub 0.128
CYP3a4-inh 0.769
CYP3a4-sub 0.724
CL 4.695
T12 0.248
hERG 0.003
Ames 0.015
ROA 0.884
SkinSen 0.095
Carcinogencity 0.56
EI 0.017
Respiratory 0.702
NR-Aromatase 0.865
Antiviral No
Prediction 0.668367