Canonical Smiles : C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Inchi Key : ISWQCIVKKSOKNN-UHFFFAOYSA-L
IUPAC : disodium;4,5-dihydroxybenzene-1,3-disulfonate
Pubchem ID : 9001
Smiles : C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 267.94
Volume : 200.57
Density : 1.336
nHA : 8
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 10
fChar : -2
nRig : 10
Flexibility : 0.2
Stereo Centers : 0
TPSA : 154.86
logS : 0.043
logP: -1.621
logD7.4 : -1.555
ABSORPTION
Caco-2 Permeability : -5.636
MDCK Permeability : 0.0000183106
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.048
F20% : 0.434
F30% : 0.028
DISTRIBUTION
PPB : 0.60033
VD : 0.256
BBB Penetration : 0.002
Fu : 0.497168
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.112
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.928
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.205
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.506
SAscore : 3.591
Fsp : 0
MCE-18 : 13
NPscore : -0.097
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 5
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.102
H-HT : 0.605
DILI : 0.11
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.029
Skin Sensitization : 0.214
Carcinogencity : 0.043
Eye Corrosion : 0.999
Eye Irritation : 0.709
Respiratory Toxicity : 0.287
Bioconcentration Factor : 0.094
IGC50 : 3.121
LC50FM : 3.447
LC50DM : 3.15
NR-AR : 0.004
NR-AR-LBD: 0.008
NR-AhR : 0.065
NR-Aromatase : 0.009
NR-ER : 0.208
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.014
SR-ARE : 0.094
SR-ATAD5 : 0.002
SR-HSE : 0.001
SR-MMP : 0.014
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 0.921
t1/2 : 0.169
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