Chemoinformaics analysis of (2,2-Dimethoxyethyl)benzene


Molecular Weight 166.22 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -1.638 nHRing 0
Solubility: LogP 1.794 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 27.6391
nHD 0 BPOL 17.5169
QED 0.635
Synth 1.86
Natural Product Likeliness 0.054
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.107
HIA 0.002
CACO-2 -4.085
MDCK 0.0000592
BBB 0.842
PPB 0.622647
VDSS 2.335
FU 0.305273
CYP1A2-inh 0.06
CYP1A2-sub 0.319
CYP2c19-inh 0.104
CYP2c19-sub 0.854
CYP2c9-inh 0.044
CYP2c9-sub 0.056
CYP2d6-inh 0.011
CYP2d6-sub 0.264
CYP3a4-inh 0.01
CYP3a4-sub 0.594
CL 10.354
T12 0.601
hERG 0.052
Ames 0.035
ROA 0.014
SkinSen 0.648
Carcinogencity 0.502
EI 0.992
Respiratory 0.013
NR-Aromatase 0.012
Antiviral No
Prediction 0.894697