Chemoinformaics analysis of (2-(1-Ethoxyethoxy)ethyl)benzene


Molecular Weight 194.274 nRot 6
Heavy Atom Molecular Weight 176.13 nRig 6
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -2.59 nHRing 0
Solubility: LogP 2.492 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.6463
nHD 0 BPOL 21.5297
QED 0.648
Synth 2.348
Natural Product Likeliness 0.154
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.001
CACO-2 -4.175
MDCK 0.0000334
BBB 0.505
PPB 0.853904
VDSS 1.349
FU 0.107276
CYP1A2-inh 0.231
CYP1A2-sub 0.623
CYP2c19-inh 0.275
CYP2c19-sub 0.776
CYP2c9-inh 0.099
CYP2c9-sub 0.298
CYP2d6-inh 0.004
CYP2d6-sub 0.225
CYP3a4-inh 0.037
CYP3a4-sub 0.669
CL 10.893
T12 0.529
hERG 0.052
Ames 0.177
ROA 0.018
SkinSen 0.346
Carcinogencity 0.618
EI 0.984
Respiratory 0.014
NR-Aromatase 0.009
Antiviral No
Prediction 0.653643