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


Molecular Weight 292.375 nRot 2
Heavy Atom Molecular Weight 268.183 nRig 8
Exact Molecular Weight 292.167 nRing 1
Solubility: LogS -5.065 nHRing 0
Solubility: LogP 4.167 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 47.601
nHD 1 BPOL 27.549
QED 0.516
Synth 2.399
Natural Product Likeliness 0.167
NR-PPAR-gamma 0.715
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0.003
HIA 0.038
CACO-2 -4.908
MDCK 0.0000136
BBB 0.083
PPB 0.979679
VDSS 0.613
FU 0.0584329
CYP1A2-inh 0.927
CYP1A2-sub 0.938
CYP2c19-inh 0.796
CYP2c19-sub 0.395
CYP2c9-inh 0.853
CYP2c9-sub 0.783
CYP2d6-inh 0.761
CYP2d6-sub 0.491
CYP3a4-inh 0.521
CYP3a4-sub 0.545
CL 3.548
T12 0.468
hERG 0.005
Ames 0.024
ROA 0.104
SkinSen 0.437
Carcinogencity 0.072
EI 0.914
Respiratory 0.276
NR-Aromatase 0.37
Antiviral No
Prediction 0.660054