Chemoinformaics analysis of 3,5-bis(1,1-dimethylethyl)-4-hydroxy-


Molecular Weight 722.064 nRot 10
Heavy Atom Molecular Weight 650.496 nRig 20
Exact Molecular Weight 721.528 nRing 3
Solubility: LogS -5.444 nHRing 1
Solubility: LogP 8.839 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 123 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 71 No. of Saturated Hetero Cycles 1
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 128.404
nHD 2 BPOL 78.1457
QED 0.236
Synth 3.477
Natural Product Likeliness 0.197
NR-PPAR-gamma 0.827
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.902
Pgp-sub 0.007
HIA 0.983
CACO-2 -6.605
MDCK 0.00000563
BBB 0.587
PPB 0.970004
VDSS 3.875
FU 0.0268608
CYP1A2-inh 0.011
CYP1A2-sub 0.105
CYP2c19-inh 0.215
CYP2c19-sub 0.948
CYP2c9-inh 0.028
CYP2c9-sub 0.559
CYP2d6-inh 0.642
CYP2d6-sub 0.478
CYP3a4-inh 0.58
CYP3a4-sub 0.939
CL 5.411
T12 0.161
hERG 0.413
Ames 0.007
ROA 0.02
SkinSen 0.882
Carcinogencity 0.011
EI 0.072
Respiratory 0.908
NR-Aromatase 0.953
Antiviral Yes
Prediction 0.853195