Chemoinformaics analysis of Tyrosol (4-Hydroxy- Benzeneethanol)


Molecular Weight 138.166 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 138.068 nRing 1
Solubility: LogS -0.207 nHRing 0
Solubility: LogP 0.777 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 21.6319
nHD 2 BPOL 10.0321
QED 0.638
Synth 1.607
Natural Product Likeliness 0.811
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.122
CACO-2 -4.252
MDCK 0.0000165
BBB 0.128
PPB 0.326029
VDSS 3.17
FU 0.623658
CYP1A2-inh 0.512
CYP1A2-sub 0.375
CYP2c19-inh 0.245
CYP2c19-sub 0.251
CYP2c9-inh 0.056
CYP2c9-sub 0.791
CYP2d6-inh 0.116
CYP2d6-sub 0.638
CYP3a4-inh 0.045
CYP3a4-sub 0.288
CL 13.4
T12 0.881
hERG 0.038
Ames 0.103
ROA 0.337
SkinSen 0.87
Carcinogencity 0.607
EI 0.993
Respiratory 0.038
NR-Aromatase 0.019
Antiviral No
Prediction 0.912072