Chemoinformaics analysis of Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-


Molecular Weight 310.481 nRot 2
Heavy Atom Molecular Weight 280.241 nRig 12
Exact Molecular Weight 310.23 nRing 2
Solubility: LogS -5.578 nHRing 0
Solubility: LogP 6.44 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 1 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 1 No. of Arom Bond 12
nHA 1 APOL 57.5458
nHD 1 BPOL 30.0962
QED 0.706
Synth 2.666
Natural Product Likeliness -0.035
NR-PPAR-gamma 0.949
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.882
Pgp-sub 0.009
HIA 0.429
CACO-2 -5.52
MDCK 0.00000689
BBB 0.153
PPB 1.00566
VDSS 4.814
FU 0.0199873
CYP1A2-inh 0.509
CYP1A2-sub 0.948
CYP2c19-inh 0.869
CYP2c19-sub 0.88
CYP2c9-inh 0.77
CYP2c9-sub 0.937
CYP2d6-inh 0.611
CYP2d6-sub 0.302
CYP3a4-inh 0.623
CYP3a4-sub 0.902
CL 3.293
T12 0.079
hERG 0.018
Ames 0.006
ROA 0.367
SkinSen 0.513
Carcinogencity 0.02
EI 0.904
Respiratory 0.192
NR-Aromatase 0.34
Antiviral No
Prediction 0.831481