Canonical Smiles : C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]
Inchi Key : NNKGFBSOJQBFRK-UHFFFAOYSA-M
IUPAC : sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate
Pubchem ID : 70678709
Smiles : C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 217.05
Volume : 217.019
Density : 1
nHA : 4
nHD : 2
nRot : 2
nRing : 2
Max Ring : 10
nHet: 4
fChar : -1
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 80.59
logS : -2.193
logP: 0.911
logD7.4 : 0.489
ABSORPTION
Caco-2 Permeability : -4.916
MDCK Permeability : 0.0000264842
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.118
F30% : 0.03
DISTRIBUTION
PPB : 0.855803
VD : 0.63
BBB Penetration : 0.013
Fu : 0.0443408
METABOLISM
CYP 1A2 inhibitor : 0.815
CYP 1A2 substrate : 0.172
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.673
CYP 2D6 inhibitor : 0.183
CYP 2D6 substrate : 0.195
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.082
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MEDICINAL CHEMISTRY
QED : 0.582
SAscore : 3.007
Fsp : 0.083
MCE-18 : 12
NPscore : 0.73
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.888
DILI : 0.376
AMES Toxicity : 0.457
Rat Oral Acute Toxicity : 0.733
FDAMDD : 0.34
Skin Sensitization : 0.946
Carcinogencity : 0.737
Eye Corrosion : 0.008
Eye Irritation : 0.894
Respiratory Toxicity : 0.962
Bioconcentration Factor : 0.611
IGC50 : 3.75
LC50FM : 4.202
LC50DM : 5.127
NR-AR : 0.005
NR-AR-LBD: 0.07
NR-AhR : 0.938
NR-Aromatase : 0.657
NR-ER : 0.631
NR-ER-LBD : 0.162
NR-PPAR-gamma : 0.959
SR-ARE : 0.858
SR-ATAD5 : 0.05
SR-HSE : 0.834
SR-MMP : 0.863
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.83
t1/2 : 0.914
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