Chemoinformaics analysis of 4-(1,1-dimethylethyl)-p-tert-butylphenol


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.845 nHRing 0
Solubility: LogP 3.384 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 26.8371
nHD 1 BPOL 14.0449
QED 0.603
Synth 1.565
Natural Product Likeliness -0.24
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.52
MDCK 0.0000217
BBB 0.417
PPB 0.918655
VDSS 3.031
FU 0.130756
CYP1A2-inh 0.955
CYP1A2-sub 0.89
CYP2c19-inh 0.856
CYP2c19-sub 0.606
CYP2c9-inh 0.57
CYP2c9-sub 0.925
CYP2d6-inh 0.738
CYP2d6-sub 0.8
CYP3a4-inh 0.096
CYP3a4-sub 0.52
CL 11.661
T12 0.728
hERG 0.025
Ames 0.008
ROA 0.439
SkinSen 0.752
Carcinogencity 0.11
EI 0.991
Respiratory 0.31
NR-Aromatase 0.01
Antiviral No
Prediction 0.888641