Chemoinformaics analysis of 1,2-Diethylbenzene


Molecular Weight 134.222 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 1
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -5.879 nHRing 0
Solubility: LogP 7.571 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 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 0 No. of Arom Bond 6
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.336
Synth 1.674
Natural Product Likeliness 0.347
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -5.068
MDCK 0.0000209
BBB 0.029
PPB 0.992179
VDSS 0.752
FU 0.00894331
CYP1A2-inh 0.276
CYP1A2-sub 0.184
CYP2c19-inh 0.272
CYP2c19-sub 0.067
CYP2c9-inh 0.123
CYP2c9-sub 0.991
CYP2d6-inh 0.011
CYP2d6-sub 0.044
CYP3a4-inh 0.035
CYP3a4-sub 0.015
CL 2.425
T12 0.476
hERG 0.074
Ames 0.005
ROA 0.024
SkinSen 0.928
Carcinogencity 0.05
EI 0.966
Respiratory 0.901
NR-Aromatase 0.065
Antiviral No
Prediction 0.903742