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Details of : 3,4-dihydroxyphenylethanol
Canonical Smiles : C1=CC(=C(C=C1CCO)O)O
Inchi Key : JUUBCHWRXWPFFH-UHFFFAOYSA-N
IUPAC : 4-(2-hydroxyethyl)benzene-1,2-diol
Pubchem ID : 82755
Smiles : C1=CC(=C(C=C1CCO)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.06
Volume : 156.829
Density : 0.982
nHA : 3
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 60.69
logS : 0.151
logP: 0.174
logD7.4 : 0.458
ABSORPTION
Caco-2 Permeability : -4.433
MDCK Permeability : 0.0000122012
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.839
F20% : 0.998
F30% : 0.999
DISTRIBUTION
PPB : 0.355326
VD : 1.129
BBB Penetration : 0.037
Fu : 0.613171
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.367
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.805
CYP 2D6 inhibitor : 0.075
CYP 2D6 substrate : 0.602
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 1.936
Fsp : 0.25
MCE-18 : 6
NPscore : 1.193
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.054
DILI : 0.045
AMES Toxicity : 0.687
Rat Oral Acute Toxicity : 0.105
FDAMDD : 0.022
Skin Sensitization : 0.937
Carcinogencity : 0.39
Eye Corrosion : 0.811
Eye Irritation : 0.986
Respiratory Toxicity : 0.074
Bioconcentration Factor : 0.712
IGC50 : 3.039
LC50FM : 3.296
LC50DM : 4.262
NR-AR : 0.011
NR-AR-LBD: 0.009
NR-AhR : 0.706
NR-Aromatase : 0.032
NR-ER : 0.157
NR-ER-LBD : 0.273
NR-PPAR-gamma : 0.014
SR-ARE : 0.35
SR-ATAD5 : 0.045
SR-HSE : 0.348
SR-MMP : 0.361
SR-p53 : 0.058
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.222
t1/2 : 0.912
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