Chemoinformaics analysis of 1-ETHOXYETHYLBENZENE


Molecular Weight 150.221 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.354 nHRing 0
Solubility: LogP 2.531 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 26.8371
nHD 0 BPOL 15.7809
QED 0.643
Synth 2.058
Natural Product Likeliness -0.527
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.158
MDCK 0.0000248
BBB 0.515
PPB 0.865144
VDSS 2.091
FU 0.125358
CYP1A2-inh 0.545
CYP1A2-sub 0.758
CYP2c19-inh 0.339
CYP2c19-sub 0.783
CYP2c9-inh 0.112
CYP2c9-sub 0.336
CYP2d6-inh 0.008
CYP2d6-sub 0.382
CYP3a4-inh 0.028
CYP3a4-sub 0.452
CL 7.06
T12 0.418
hERG 0.03
Ames 0.35
ROA 0.04
SkinSen 0.145
Carcinogencity 0.533
EI 0.985
Respiratory 0.038
NR-Aromatase 0.007
Antiviral No
Prediction 0.91555