Chemoinformaics analysis of Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]-


Molecular Weight 208.301 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 6
Exact Molecular Weight 208.146 nRing 1
Solubility: LogS -4.505 nHRing 0
Solubility: LogP 3.674 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 36.6499
nHD 1 BPOL 21.8001
QED 0.827
Synth 1.851
Natural Product Likeliness -0.551
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.396
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.482
MDCK 0.0000193
BBB 0.686
PPB 0.94183
VDSS 2.403
FU 0.0909764
CYP1A2-inh 0.949
CYP1A2-sub 0.922
CYP2c19-inh 0.828
CYP2c19-sub 0.662
CYP2c9-inh 0.342
CYP2c9-sub 0.779
CYP2d6-inh 0.39
CYP2d6-sub 0.857
CYP3a4-inh 0.21
CYP3a4-sub 0.677
CL 10.561
T12 0.515
hERG 0.035
Ames 0.012
ROA 0.053
SkinSen 0.303
Carcinogencity 0.116
EI 0.976
Respiratory 0.023
NR-Aromatase 0.07
Antiviral Yes
Prediction 0.686993