Chemoinformaics analysis of 1,4-Diethylbenzene


Molecular Weight 134.222 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -6.609 nHRing 0
Solubility: LogP 7.835 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 0.258
Synth 3.383
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.442
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0
HIA 0.003
CACO-2 -4.829
MDCK 0.0000144
BBB 0.115
PPB 0.982324
VDSS 1.014
FU 0.0177645
CYP1A2-inh 0.091
CYP1A2-sub 0.167
CYP2c19-inh 0.282
CYP2c19-sub 0.482
CYP2c9-inh 0.119
CYP2c9-sub 0.874
CYP2d6-inh 0.075
CYP2d6-sub 0.028
CYP3a4-inh 0.706
CYP3a4-sub 0.076
CL 7.004
T12 0.089
hERG 0.057
Ames 0.003
ROA 0.008
SkinSen 0.948
Carcinogencity 0.04
EI 0.27
Respiratory 0.037
NR-Aromatase 0.162
Antiviral No
Prediction 0.905742