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Details of : (2-hydroxyethyl)-1,4-naphthoquinone
Canonical Smiles : COC1=C(C(=O)C2=CC=CC=C2C1=O)CCO
Inchi Key : HVFFTDDDEQDGLK-UHFFFAOYSA-N
IUPAC : 2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
Pubchem ID : 10198526
Smiles : COC1=C(C(=O)C2=CC=CC=C2C1=O)CCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.07
Volume : 235.634
Density : 0.985
nHA : 4
nHD : 2
nRot : 3
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 0
TPSA : 66.76
logS : -2.571
logP: 1.831
logD7.4 : 1.367
ABSORPTION
Caco-2 Permeability : -4.881
MDCK Permeability : 0.0000256791
Pgp-inhibitor : 0.003
Pgp-substrate : 0.004
HIA : 0.008
F20% : 0.039
F30% : 0.013
DISTRIBUTION
PPB : 0.849679
VD : 0.648
BBB Penetration : 0.042
Fu : 0.0779566
METABOLISM
CYP 1A2 inhibitor : 0.879
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.28
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.704
CYP 2D6 inhibitor : 0.201
CYP 2D6 substrate : 0.355
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.146
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MEDICINAL CHEMISTRY
QED : 0.627
SAscore : 2.424
Fsp : 0.154
MCE-18 : 12
NPscore : 1.231
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.053
DILI : 0.152
AMES Toxicity : 0.308
Rat Oral Acute Toxicity : 0.566
FDAMDD : 0.043
Skin Sensitization : 0.947
Carcinogencity : 0.436
Eye Corrosion : 0.004
Eye Irritation : 0.894
Respiratory Toxicity : 0.866
Bioconcentration Factor : 0.753
IGC50 : 3.685
LC50FM : 4.033
LC50DM : 5.372
NR-AR : 0.006
NR-AR-LBD: 0.152
NR-AhR : 0.953
NR-Aromatase : 0.831
NR-ER : 0.574
NR-ER-LBD : 0.357
NR-PPAR-gamma : 0.966
SR-ARE : 0.897
SR-ATAD5 : 0.78
SR-HSE : 0.884
SR-MMP : 0.904
SR-p53 : 0.961
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 12
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.113
t1/2 : 0.834
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