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


Molecular Weight 641.142 nRot 9
Heavy Atom Molecular Weight 572.598 nRig 23
Exact Molecular Weight 640.471 nRing 4
Solubility: LogS -7.504 nHRing 0
Solubility: LogP 8.343 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 112 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 123.938
nHD 1 BPOL 102.57
QED 0.201
Synth 5.102
Natural Product Likeliness 1.542
NR-PPAR-gamma 0.054
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.53
Pgp-sub 0
HIA 0.008
CACO-2 -4.9
MDCK 0.00000381
BBB 0.005
PPB 1.05156
VDSS 3.491
FU 0.00379499
CYP1A2-inh 0.022
CYP1A2-sub 0.826
CYP2c19-inh 0.39
CYP2c19-sub 0.97
CYP2c9-inh 0.111
CYP2c9-sub 0.316
CYP2d6-inh 0.028
CYP2d6-sub 0.782
CYP3a4-inh 0.503
CYP3a4-sub 0.911
CL 1.783
T12 0.023
hERG 0.013
Ames 0.033
ROA 0.523
SkinSen 0.073
Carcinogencity 0.019
EI 0.015
Respiratory 0.921
NR-Aromatase 0.573
Antiviral No
Prediction 0.510041