Canonical Smiles : Cncc(C1=Cc(=C(C=C1)O)O)O
Inchi Key : Uctwmzqnuqwslp-Vifpvbqesa-N
IUPAC : 4-[(1R)-1-Hydroxy-2-(Methylamino)Ethyl]Benzene-1,2-Diol
Pubchem ID : 5816
Smiles : CNCC(O)c1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 183.09
Volume : 185.122
Density : 0.989
nHA : 4
nHD : 4
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 1
TPSA : 72.72
logS : -2.031
logP: -0.813
logD7.4 : -0.223
ABSORPTION
Caco-2 Permeability : -5.144
MDCK Permeability : 0.00000498884
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.022
F20% : 0.981
F30% : 0.349
DISTRIBUTION
PPB : 0.28578
VD : 1.778
BBB Penetration : 0.071
Fu : 0.774103
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.196
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.102
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.533
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.455
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 2.652
Fsp : 0.333
MCE-18 : 14
NPscore : 1.12
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 : 0.046
H-HT : 0.14
DILI : 0.019
AMES Toxicity : 0.409
Rat Oral Acute Toxicity : 0.415
FDAMDD : 0.911
Skin Sensitization : 0.939
Carcinogencity : 0.04
Eye Corrosion : 0.005
Eye Irritation : 0.031
Respiratory Toxicity : 0.441
Bioconcentration Factor : 0.693
IGC50 : 3.347
LC50FM : 3.182
LC50DM : 4.613
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.024
NR-Aromatase : 0.003
NR-ER : 0.081
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.018
SR-ATAD5 : 0.006
SR-HSE : 0.004
SR-MMP : 0.03
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
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 : 14.724
t1/2 : 0.846
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