Canonical Smiles : Cc(=O)Nc1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=Nc3=Cc=Cc=C3)S(=O)(=O)[O-].[Na+].[Na+]
Inchi Key : Rllnzxvkbygkip-Uhfffaoysa-L
IUPAC : Disodium;4-Acetamido-5-Hydroxy-6-Phenyldiazenylnaphthalene-1,7-Disulfonate
Pubchem ID : 175586
Smiles : CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 463.02
Volume : 405.544
Density : 1.142
nHA : 11
nHD : 2
nRot : 6
nRing : 3
Max Ring : 10
nHet: 13
fChar : -2
nRig : 23
Flexibility : 0.261
Stereo Centers : 0
TPSA : 188.45
logS : -1.059
logP: 0.059
logD7.4 : -0.258
ABSORPTION
Caco-2 Permeability : -4.774
MDCK Permeability : 0.0000188417
Pgp-inhibitor : 0.055
Pgp-substrate : 0.001
HIA : 0.087
F20% : 0.175
F30% : 0.21
DISTRIBUTION
PPB : 0.998379
VD : 0.179
BBB Penetration : 0.001
Fu : 0.0104382
METABOLISM
CYP 1A2 inhibitor : 0.472
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.384
CYP 2C9 inhibitor : 0.284
CYP 2C9 substrate : 0.977
CYP 2D6 inhibitor : 0.196
CYP 2D6 substrate : 0.275
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.059
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MEDICINAL CHEMISTRY
QED : 0.426
SAscore : 3.332
Fsp : 0.056
MCE-18 : 24
NPscore : -0.718
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 8
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.303
DILI : 0.545
AMES Toxicity : 0.171
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.099
Skin Sensitization : 0.659
Carcinogencity : 0.124
Eye Corrosion : 0.005
Eye Irritation : 0.093
Respiratory Toxicity : 0.583
Bioconcentration Factor : 0.33
IGC50 : 3.731
LC50FM : 4.186
LC50DM : 3.119
NR-AR : 0.002
NR-AR-LBD: 0.006
NR-AhR : 0.514
NR-Aromatase : 0.002
NR-ER : 0.252
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.009
SR-ARE : 0.321
SR-ATAD5 : 0.003
SR-HSE : 0
SR-MMP : 0.13
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 9
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 5
EXCRETION
CL : 0.996
t1/2 : 0.15
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