Chemoinformaics analysis of 2-TERT-BUTYL-1,4-DIMETHOXYBENZENE


Molecular Weight 194.274 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 6
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -4.334 nHRing 0
Solubility: LogP 3.753 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.6463
nHD 0 BPOL 21.5297
QED 0.72
Synth 1.653
Natural Product Likeliness -0.399
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.851
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.636
MDCK 0.0000179
BBB 0.381
PPB 0.955834
VDSS 3.532
FU 0.100136
CYP1A2-inh 0.964
CYP1A2-sub 0.964
CYP2c19-inh 0.882
CYP2c19-sub 0.909
CYP2c9-inh 0.342
CYP2c9-sub 0.876
CYP2d6-inh 0.811
CYP2d6-sub 0.928
CYP3a4-inh 0.602
CYP3a4-sub 0.656
CL 9.033
T12 0.396
hERG 0.051
Ames 0.004
ROA 0.049
SkinSen 0.555
Carcinogencity 0.103
EI 0.982
Respiratory 0.181
NR-Aromatase 0.01
Antiviral No
Prediction 0.626386