Chemoinformaics analysis of (2-Methoxyethyl)benzene


Molecular Weight 136.194 nRot 3
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -2.04 nHRing 0
Solubility: LogP 2.008 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 0.616
Synth 1.269
Natural Product Likeliness -0.268
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.044
HIA 0.002
CACO-2 -4.124
MDCK 0.000034
BBB 0.954
PPB 0.646631
VDSS 3.075
FU 0.236108
CYP1A2-inh 0.739
CYP1A2-sub 0.698
CYP2c19-inh 0.477
CYP2c19-sub 0.597
CYP2c9-inh 0.082
CYP2c9-sub 0.226
CYP2d6-inh 0.018
CYP2d6-sub 0.305
CYP3a4-inh 0.023
CYP3a4-sub 0.486
CL 9.428
T12 0.647
hERG 0.073
Ames 0.061
ROA 0.021
SkinSen 0.701
Carcinogencity 0.598
EI 0.99
Respiratory 0.028
NR-Aromatase 0.013
Antiviral No
Prediction 0.925446