Chemoinformaics analysis of bis(1,1-dimethylethyl)-


Molecular Weight 316.482 nRot 4
Heavy Atom Molecular Weight 280.194 nRig 6
Exact Molecular Weight 316.261 nRing 1
Solubility: LogS -6.076 nHRing 0
Solubility: LogP 5.646 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 57.2725
nHD 0 BPOL 39.5875
QED 0.394
Synth 3.33
Natural Product Likeliness 0.341
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0
HIA 0.002
CACO-2 -4.453
MDCK 0.0000181
BBB 0.957
PPB 0.861997
VDSS 2.007
FU 0.07642
CYP1A2-inh 0.035
CYP1A2-sub 0.206
CYP2c19-inh 0.456
CYP2c19-sub 0.956
CYP2c9-inh 0.305
CYP2c9-sub 0.5
CYP2d6-inh 0.043
CYP2d6-sub 0.426
CYP3a4-inh 0.215
CYP3a4-sub 0.23
CL 11.187
T12 0.268
hERG 0.03
Ames 0.072
ROA 0.009
SkinSen 0.226
Carcinogencity 0.938
EI 0.654
Respiratory 0.675
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.606259