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


Molecular Weight 264.365 nRot 1
Heavy Atom Molecular Weight 240.173 nRig 7
Exact Molecular Weight 264.173 nRing 1
Solubility: LogS -5.236 nHRing 0
Solubility: LogP 4.587 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 45.129
nHD 1 BPOL 26.681
QED 0.785
Synth 2.125
Natural Product Likeliness 0.023
NR-PPAR-gamma 0.603
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.986
Pgp-sub 0.003
HIA 0.182
CACO-2 -5.01
MDCK 0.0000141
BBB 0.234
PPB 0.99565
VDSS 2.398
FU 0.0624127
CYP1A2-inh 0.924
CYP1A2-sub 0.945
CYP2c19-inh 0.691
CYP2c19-sub 0.662
CYP2c9-inh 0.702
CYP2c9-sub 0.848
CYP2d6-inh 0.715
CYP2d6-sub 0.675
CYP3a4-inh 0.475
CYP3a4-sub 0.402
CL 7.16
T12 0.616
hERG 0.009
Ames 0.01
ROA 0.081
SkinSen 0.337
Carcinogencity 0.033
EI 0.923
Respiratory 0.359
NR-Aromatase 0.106
Antiviral Yes
Prediction 0.749708