Chemoinformaics analysis of 1,4-Dimethyl benzene


Molecular Weight 106.168 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 6
Exact Molecular Weight 106.078 nRing 1
Solubility: LogS -3.011 nHRing 0
Solubility: LogP 3.118 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 20.0279
nHD 0 BPOL 10.0321
QED 0.476
Synth 1
Natural Product Likeliness -0.543
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.263
MDCK 0.0000243
BBB 0.93
PPB 0.889232
VDSS 2.438
FU 0.116739
CYP1A2-inh 0.941
CYP1A2-sub 0.943
CYP2c19-inh 0.891
CYP2c19-sub 0.879
CYP2c9-inh 0.351
CYP2c9-sub 0.676
CYP2d6-inh 0.168
CYP2d6-sub 0.906
CYP3a4-inh 0.063
CYP3a4-sub 0.576
CL 11.126
T12 0.632
hERG 0.057
Ames 0.033
ROA 0.058
SkinSen 0.31
Carcinogencity 0.59
EI 0.996
Respiratory 0.056
NR-Aromatase 0.004
Antiviral No
Prediction 0.915072