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Details of : 2,3-dihydroxy-1,4-naphthoquinone
Canonical Smiles : C1=CC=C2C(=C1)C(=O)C(=C(C2=O)O)O
Inchi Key : BVQUETZBXIMAFZ-UHFFFAOYSA-N
IUPAC : 2,3-dihydroxynaphthalene-1,4-dione
Pubchem ID : 135441721
Smiles : O=C1C(=O)C(O)C(=O)c2ccccc21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.03
Volume : 183.746
Density : 1.034
nHA : 4
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 1
TPSA : 71.44
logS : -2.818
logP: 0.546
logD7.4 : 0.741
ABSORPTION
Caco-2 Permeability : -4.819
MDCK Permeability : 0.0000205516
Pgp-inhibitor : 0.011
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.003
F30% : 0.136
DISTRIBUTION
PPB : 0.732821
VD : 0.151
BBB Penetration : 0.604
Fu : 0.131824
METABOLISM
CYP 1A2 inhibitor : 0.66
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.24
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.194
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MEDICINAL CHEMISTRY
QED : 0.461
SAscore : 2.743
Fsp : 0.1
MCE-18 : 38.182
NPscore : 0.685
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 2
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.04
DILI : 0.959
AMES Toxicity : 0.533
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.024
Skin Sensitization : 0.696
Carcinogencity : 0.02
Eye Corrosion : 0.008
Eye Irritation : 0.762
Respiratory Toxicity : 0.527
Bioconcentration Factor : 0.788
IGC50 : 4.69
LC50FM : 4.751
LC50DM : 4.605
NR-AR : 0.007
NR-AR-LBD: 0.022
NR-AhR : 0.923
NR-Aromatase : 0.034
NR-ER : 0.22
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.071
SR-ARE : 0.894
SR-ATAD5 : 0.072
SR-HSE : 0.012
SR-MMP : 0.325
SR-p53 : 0.818
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.951
t1/2 : 0.44
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