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Details of : 8-hydroxyquinoline
Canonical Smiles : C1=CC2=C(C(=C1)O)N=CC=C2
Inchi Key : MCJGNVYPOGVAJF-UHFFFAOYSA-N
IUPAC : quinolin-8-ol
Pubchem ID : 1923
Smiles : C1=CC2=C(C(=C1)O)N=CC=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 145.05
Volume : 153.712
Density : 0.944
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 33.12
logS : -2.25
logP: 1.9
logD7.4 : 1.626
ABSORPTION
Caco-2 Permeability : -4.483
MDCK Permeability : 0.0000297646
Pgp-inhibitor : 0.002
Pgp-substrate : 0.003
HIA : 0.018
F20% : 0.938
F30% : 0.664
DISTRIBUTION
PPB : 0.852332
VD : 1.048
BBB Penetration : 0.442
Fu : 0.137647
METABOLISM
CYP 1A2 inhibitor : 0.867
CYP 1A2 substrate : 0.589
CYP 2C19 inhibitor : 0.388
CYP 2C19 substrate : 0.456
CYP 2C9 inhibitor : 0.172
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.237
CYP 2D6 substrate : 0.784
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 1.756
Fsp : 0
MCE-18 : 9
NPscore : -0.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.044
DILI : 0.83
AMES Toxicity : 0.468
Rat Oral Acute Toxicity : 0.484
FDAMDD : 0.026
Skin Sensitization : 0.802
Carcinogencity : 0.289
Eye Corrosion : 0.444
Eye Irritation : 0.986
Respiratory Toxicity : 0.942
Bioconcentration Factor : 0.763
IGC50 : 3.567
LC50FM : 3.513
LC50DM : 4.425
NR-AR : 0.008
NR-AR-LBD: 0.019
NR-AhR : 0.9
NR-Aromatase : 0.18
NR-ER : 0.263
NR-ER-LBD : 0.793
NR-PPAR-gamma : 0.912
SR-ARE : 0.781
SR-ATAD5 : 0.284
SR-HSE : 0.812
SR-MMP : 0.555
SR-p53 : 0.633
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.778
t1/2 : 0.785
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