Chemoinformaics analysis of 1-(Dimethoxymethyl)-4-methoxybenzene


Molecular Weight 182.219 nRot 4
Heavy Atom Molecular Weight 168.107 nRig 6
Exact Molecular Weight 182.094 nRing 1
Solubility: LogS -1.648 nHRing 0
Solubility: LogP 1.601 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 28.4411
nHD 0 BPOL 19.2529
QED 0.666
Synth 1.937
Natural Product Likeliness -0.131
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.038
HIA 0.003
CACO-2 -4.231
MDCK 0.0000364
BBB 0.847
PPB 0.55083
VDSS 1.448
FU 0.299268
CYP1A2-inh 0.055
CYP1A2-sub 0.748
CYP2c19-inh 0.148
CYP2c19-sub 0.856
CYP2c9-inh 0.027
CYP2c9-sub 0.327
CYP2d6-inh 0.046
CYP2d6-sub 0.877
CYP3a4-inh 0.036
CYP3a4-sub 0.498
CL 7.421
T12 0.226
hERG 0.024
Ames 0.128
ROA 0.036
SkinSen 0.314
Carcinogencity 0.558
EI 0.992
Respiratory 0.027
NR-Aromatase 0.009
Antiviral No
Prediction 0.873919