Chemoinformaics analysis of 1-Ethyl-2,3-dimethylbenzene


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.996 nHRing 0
Solubility: LogP 4.069 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 0.554
Synth 1.598
Natural Product Likeliness -0.814
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.025
HIA 0.004
CACO-2 -4.349
MDCK 0.0000246
BBB 0.879
PPB 0.939055
VDSS 2.076
FU 0.0568265
CYP1A2-inh 0.952
CYP1A2-sub 0.943
CYP2c19-inh 0.691
CYP2c19-sub 0.836
CYP2c9-inh 0.348
CYP2c9-sub 0.729
CYP2d6-inh 0.564
CYP2d6-sub 0.908
CYP3a4-inh 0.216
CYP3a4-sub 0.426
CL 10.878
T12 0.407
hERG 0.025
Ames 0.07
ROA 0.018
SkinSen 0.268
Carcinogencity 0.431
EI 0.996
Respiratory 0.039
NR-Aromatase 0.008
Antiviral No
Prediction 0.916617