Canonical Smiles : CN(C)CCC1=CC=C(C=C1)O
Inchi Key : KUBCEEMXQZUPDQ-UHFFFAOYSA-N
IUPAC : 4-[2-(dimethylamino)ethyl]phenol
Pubchem ID : 68313
Smiles : CN(C)CCC1=CC=C(C=C1)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 165.12
Volume : 184.837
Density : 0.893
nHA : 2
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 0
TPSA : 23.47
logS : -0.498
logP: 1.4
logD7.4 : 1.206
ABSORPTION
Caco-2 Permeability : -4.498
MDCK Permeability : 0.0000100611
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.008
F20% : 0.008
F30% : 0.012
DISTRIBUTION
PPB : 0.330727
VD : 2.928
BBB Penetration : 0.993
Fu : 0.726908
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.901
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.596
CYP 2D6 inhibitor : 0.486
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.733
SAscore : 1.646
Fsp : 0.4
MCE-18 : 6
NPscore : 0.086
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 : 0.159
H-HT : 0.226
DILI : 0.032
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.908
FDAMDD : 0.443
Skin Sensitization : 0.922
Carcinogencity : 0.169
Eye Corrosion : 0.839
Eye Irritation : 0.288
Respiratory Toxicity : 0.951
Bioconcentration Factor : 0.727
IGC50 : 3.239
LC50FM : 3.334
LC50DM : 4.046
NR-AR : 0.053
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.155
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.04
SR-ATAD5 : 0.007
SR-HSE : 0.005
SR-MMP : 0.014
SR-p53 : 0.024
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.408
t1/2 : 0.817
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