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Details of : Azelaic (Nonanedioic) Acid
Canonical Smiles : C(CCCC(=O)O)CCCC(=O)O.C(CO)N(CCO)CCO
Inchi Key : FCKXCXDSXHADAX-UHFFFAOYSA-N
IUPAC : 2-[bis(2-hydroxyethyl)amino]ethanol;nonanedioic acid
Pubchem ID : 163184
Smiles : O=C(O)CCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.1
Volume : 194.108
Density : 0.969
nHA : 4
nHD : 2
nRot : 8
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 4
Stereo Centers : 0
TPSA : 74.6
logS : -1.49
logP: 1.216
logD7.4 : 3.609
ABSORPTION
Caco-2 Permeability : -5.745
MDCK Permeability : 0.0000872396
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.068
F20% : 0.056
F30% : 0.98
DISTRIBUTION
PPB : 0.838855
VD : 0.26
BBB Penetration : 0.043
Fu : 0.152036
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.57
SAscore : 1.641
Fsp : 0.778
MCE-18 : 0
NPscore : 0.433
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.073
DILI : 0.048
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.018
Skin Sensitization : 0.13
Carcinogencity : 0.137
Eye Corrosion : 0.987
Eye Irritation : 0.983
Respiratory Toxicity : 0.04
Bioconcentration Factor : 0.144
IGC50 : 2.772
LC50FM : 3.006
LC50DM : 3.589
NR-AR : 0.06
NR-AR-LBD: 0.006
NR-AhR : 0.018
NR-Aromatase : 0.009
NR-ER : 0.08
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.924
SR-ARE : 0.132
SR-ATAD5 : 0.005
SR-HSE : 0.05
SR-MMP : 0.025
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.727
t1/2 : 0.85
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