Chemoinformaics analysis of (1-Methoxyethyl)benzene


Molecular Weight 136.194 nRot 2
Heavy Atom Molecular Weight 124.098 nRig 18
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -4.289 nHRing 0
Solubility: LogP 3.121 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 9 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 23.8335
nHD 0 BPOL 13.7745
QED 0.749
Synth 2.26
Natural Product Likeliness 0.974
NR-PPAR-gamma 0.896
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.003
HIA 0.011
CACO-2 -4.666
MDCK 0.0000351
BBB 0.048
PPB 0.777192
VDSS 0.799
FU 0.197585
CYP1A2-inh 0.539
CYP1A2-sub 0.982
CYP2c19-inh 0.514
CYP2c19-sub 0.797
CYP2c9-inh 0.714
CYP2c9-sub 0.893
CYP2d6-inh 0.044
CYP2d6-sub 0.921
CYP3a4-inh 0.551
CYP3a4-sub 0.512
CL 5.226
T12 0.621
hERG 0.171
Ames 0.327
ROA 0.142
SkinSen 0.569
Carcinogencity 0.037
EI 0.073
Respiratory 0.446
NR-Aromatase 0.832
Antiviral No
Prediction 0.921613