Canonical Smiles : C1=C(Nc=N1)Ccn
Inchi Key : Ntyjjopfiahurm-Uhfffaoysa-N
IUPAC : 2-(1H-Imidazol-5-Yl)Ethanamine
Pubchem ID : 774
Smiles : NCCc1c[nH]cn1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 111.08
Volume : 114.197
Density : 0.973
nHA : 3
nHD : 3
nRot : 2
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 5
Flexibility : 0.4
Stereo Centers : 0
TPSA : 54.7
logS : 0.981
logP: -1.188
logD7.4 : -1.508
ABSORPTION
Caco-2 Permeability : -4.994
MDCK Permeability : 0.00000217945
Pgp-inhibitor : 0
Pgp-substrate : 0.978
HIA : 0.028
F20% : 0.034
F30% : 0.089
DISTRIBUTION
PPB : 0.0600983
VD : 1
BBB Penetration : 0.237
Fu : 0.918803
METABOLISM
CYP 1A2 inhibitor : 0.077
CYP 1A2 substrate : 0.156
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.093
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.574
CYP 2D6 inhibitor : 0.338
CYP 2D6 substrate : 0.051
CYP 3A4 inhibitor : 0.263
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 3.081
Fsp : 0.4
MCE-18 : 4
NPscore : 0.002
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.164
DILI : 0.041
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.493
FDAMDD : 0.831
Skin Sensitization : 0.923
Carcinogencity : 0.013
Eye Corrosion : 0.303
Eye Irritation : 0.252
Respiratory Toxicity : 0.724
Bioconcentration Factor : 0.045
IGC50 : 1.927
LC50FM : 2.411
LC50DM : 3.428
NR-AR : 0.017
NR-AR-LBD: 0.002
NR-AhR : 0.043
NR-Aromatase : 0.112
NR-ER : 0.032
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.022
SR-HSE : 0.085
SR-MMP : 0.006
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.565
t1/2 : 0.881
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