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


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 6
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.9 nHRing 0
Solubility: LogP 5.062 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 41.855
nHD 1 BPOL 24.077
QED 0.691
Synth 2.121
Natural Product Likeliness -0.104
NR-PPAR-gamma 0.778
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.454
Pgp-sub 0.005
HIA 0.914
CACO-2 -5.215
MDCK 0.00000971
BBB 0.348
PPB 0.993698
VDSS 5.041
FU 0.0411641
CYP1A2-inh 0.709
CYP1A2-sub 0.948
CYP2c19-inh 0.657
CYP2c19-sub 0.871
CYP2c9-inh 0.475
CYP2c9-sub 0.806
CYP2d6-inh 0.77
CYP2d6-sub 0.876
CYP3a4-inh 0.415
CYP3a4-sub 0.684
CL 5.82
T12 0.286
hERG 0.01
Ames 0.004
ROA 0.099
SkinSen 0.841
Carcinogencity 0.028
EI 0.972
Respiratory 0.519
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.8368