Canonical Smiles : C1=Cc(=C(C=C1Ccn)O)O
Inchi Key : Vyfyytllbukuhu-Uhfffaoysa-N
IUPAC : 4-(2-Aminoethyl)Benzene-1,2-Diol
Pubchem ID : 681
Smiles : NCCc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 153.08
Volume : 159.036
Density : 0.963
nHA : 3
nHD : 4
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 66.48
logS : -0.879
logP: -0.455
logD7.4 : -0.108
ABSORPTION
Caco-2 Permeability : -4.953
MDCK Permeability : 0.000044432
Pgp-inhibitor : 0
Pgp-substrate : 0.044
HIA : 0.879
F20% : 0.991
F30% : 0.971
DISTRIBUTION
PPB : 0.248762
VD : 1.094
BBB Penetration : 0.022
Fu : 0.747491
METABOLISM
CYP 1A2 inhibitor : 0.137
CYP 1A2 substrate : 0.646
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.156
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.159
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MEDICINAL CHEMISTRY
QED : 0.545
SAscore : 1.953
Fsp : 0.25
MCE-18 : 6
NPscore : 1.145
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 : 0.043
H-HT : 0.165
DILI : 0.03
AMES Toxicity : 0.652
Rat Oral Acute Toxicity : 0.824
FDAMDD : 0.29
Skin Sensitization : 0.939
Carcinogencity : 0.094
Eye Corrosion : 0.904
Eye Irritation : 0.268
Respiratory Toxicity : 0.462
Bioconcentration Factor : 0.725
IGC50 : 3.87
LC50FM : 3.314
LC50DM : 4.602
NR-AR : 0.028
NR-AR-LBD: 0.048
NR-AhR : 0.757
NR-Aromatase : 0.016
NR-ER : 0.133
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.01
SR-ARE : 0.267
SR-ATAD5 : 0.058
SR-HSE : 0.101
SR-MMP : 0.153
SR-p53 : 0.046
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 18.433
t1/2 : 0.898
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