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


Molecular Weight 374.546 nRot 3
Heavy Atom Molecular Weight 344.306 nRig 14
Exact Molecular Weight 374.192 nRing 2
Solubility: LogS -5.346 nHRing 0
Solubility: LogP 5.269 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 62.0498
nHD 1 BPOL 36.7522
QED 0.824
Synth 2.261
Natural Product Likeliness -0.439
NR-PPAR-gamma 0.157
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.903
Pgp-sub 0.04
HIA 0.628
CACO-2 -5.545
MDCK 0.0000188
BBB 0.245
PPB 1.00161
VDSS 0.836
FU 0.0201508
CYP1A2-inh 0.243
CYP1A2-sub 0.925
CYP2c19-inh 0.861
CYP2c19-sub 0.781
CYP2c9-inh 0.777
CYP2c9-sub 0.77
CYP2d6-inh 0.699
CYP2d6-sub 0.415
CYP3a4-inh 0.583
CYP3a4-sub 0.916
CL 0.894
T12 0.086
hERG 0.164
Ames 0.008
ROA 0.202
SkinSen 0.059
Carcinogencity 0.037
EI 0.086
Respiratory 0.032
NR-Aromatase 0.026
Antiviral No
Prediction 0.706259