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Details of : Tyrosol (4-Hydroxy- Benzeneethanol)
Canonical Smiles : C1=Cc(=Cc=C1Cco)O
Inchi Key : Yccilvskpbxvip-Uhfffaoysa-N
IUPAC : 4-(2-Hydroxyethyl)Phenol
Pubchem ID : 10393
Smiles : OCCc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.07
Volume : 148.039
Density : 0.933
nHA : 2
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 40.46
logS : -0.207
logP: 0.777
logD7.4 : 0.948
ABSORPTION
Caco-2 Permeability : -4.252
MDCK Permeability : 0.0000164541
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.122
F20% : 0.986
F30% : 0.995
DISTRIBUTION
PPB : 0.326029
VD : 3.17
BBB Penetration : 0.128
Fu : 0.623658
METABOLISM
CYP 1A2 inhibitor : 0.512
CYP 1A2 substrate : 0.375
CYP 2C19 inhibitor : 0.245
CYP 2C19 substrate : 0.251
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.791
CYP 2D6 inhibitor : 0.116
CYP 2D6 substrate : 0.638
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.288
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MEDICINAL CHEMISTRY
QED : 0.638
SAscore : 1.607
Fsp : 0.25
MCE-18 : 5
NPscore : 0.811
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.048
DILI : 0.035
AMES Toxicity : 0.103
Rat Oral Acute Toxicity : 0.337
FDAMDD : 0.019
Skin Sensitization : 0.87
Carcinogencity : 0.607
Eye Corrosion : 0.92
Eye Irritation : 0.993
Respiratory Toxicity : 0.038
Bioconcentration Factor : 0.648
IGC50 : 2.522
LC50FM : 2.845
LC50DM : 3.897
NR-AR : 0.006
NR-AR-LBD: 0.005
NR-AhR : 0.069
NR-Aromatase : 0.019
NR-ER : 0.286
NR-ER-LBD : 0.29
NR-PPAR-gamma : 0.003
SR-ARE : 0.104
SR-ATAD5 : 0.049
SR-HSE : 0.018
SR-MMP : 0.126
SR-p53 : 0.043
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.4
t1/2 : 0.881
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