Chemoinformaics analysis of 4-(2,2,4-Trimethylpentyl) phenol


Molecular Weight 206.329 nRot 4
Heavy Atom Molecular Weight 184.153 nRig 6
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.147 nHRing 0
Solubility: LogP 5.085 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 0.786
Synth 2.072
Natural Product Likeliness 0.194
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.003
HIA 0.011
CACO-2 -4.567
MDCK 0.0000172
BBB 0.344
PPB 0.964812
VDSS 3.478
FU 0.0377404
CYP1A2-inh 0.79
CYP1A2-sub 0.717
CYP2c19-inh 0.897
CYP2c19-sub 0.709
CYP2c9-inh 0.784
CYP2c9-sub 0.966
CYP2d6-inh 0.485
CYP2d6-sub 0.627
CYP3a4-inh 0.171
CYP3a4-sub 0.411
CL 8.312
T12 0.238
hERG 0.055
Ames 0.014
ROA 0.23
SkinSen 0.734
Carcinogencity 0.06
EI 0.988
Respiratory 0.494
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.746724