Chemoinformaics analysis of 2,4-bis(1,1-dimethylethyl)-Phenol


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 6
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.599 nHRing 0
Solubility: LogP 4.832 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 38.8514
nHD 1 BPOL 22.0706
QED 0.68
Synth 2.015
Natural Product Likeliness -0.064
NR-PPAR-gamma 0.066
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.585
Pgp-sub 0.007
HIA 0.727
CACO-2 -5.048
MDCK 0.0000107
BBB 0.294
PPB 0.984337
VDSS 4.896
FU 0.0495354
CYP1A2-inh 0.907
CYP1A2-sub 0.935
CYP2c19-inh 0.77
CYP2c19-sub 0.779
CYP2c9-inh 0.633
CYP2c9-sub 0.872
CYP2d6-inh 0.885
CYP2d6-sub 0.864
CYP3a4-inh 0.429
CYP3a4-sub 0.669
CL 6.3
T12 0.324
hERG 0.011
Ames 0.009
ROA 0.146
SkinSen 0.739
Carcinogencity 0.034
EI 0.986
Respiratory 0.699
NR-Aromatase 0.043
Antiviral Yes
Prediction 0.777731