Dodecanedioic Acid

Details

• Internal ID: 5aa7d76a-8078-44bb-9cb4-8e0591499881
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dodecanedioic acid
• InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
• InChI Key: TVIDDXQYHWJXFK-UHFFFAOYSA-N
• Popularity: 537 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 693-23-2
• 1,12-Dodecanedioic acid
• 1,10-Decanedicarboxylic acid
• Decamethylenedicarboxylic acid
• 1,10-Dicarboxydecane
• HSDB 5745
• EINECS 211-746-3
• n-Dodecanedioic acid
• NSC 400242
• UNII-978YU42Q6I
• CHEBI:4676
• DTXSID3027297
• 978YU42Q6I
• NSC-400242
• DTXCID607297
• EC 211-746-3
• 1,12-Dodecanedioic-d20 Acid
• NSC400242
• Dodecanedioicacid
• dodecandioic acid
• CAS-693-23-2
• MFCD00002735
• n-Dodecanedioate
• Decane-1,10-dicarboxylic acid
• dodecane dioic acid
• Corfree M 2
• 1,12-Dodecanedioate
• n-Dodecane-a,w-dioate
• 1,10-dicarboxy decane
• SL-AH
• Decamethylenedicarboxylate
• 1,10-Decanedicarboxylate
• Dodecanedioic acid, 99%
• n-Dodecane-a,w-dioic acid
• SCHEMBL29467
• 1, 10-Decanedicarboxylic acid
• CHEMBL3182356
• DODECANEDIOIC ACID [HSDB]
• DODECANEDIOIC ACID [INCI]
• Tox21_201954
• Tox21_303308
• LMFA01170009
• s6267
• N-DODECANE-alpha,omega-DIOIC ACID
• AKOS015892807
• CS-W012957
• HY-W012241
• SB74075
• NCGC00163995-01
• NCGC00163995-02
• NCGC00257191-01
• NCGC00259503-01
• AC-10611
• DS-18055
• D0013
• FT-0606028
• C02678
• F16287
• N-DODECANE-.ALPHA.,.OMEGA.-DIOIC ACID
• EN300-1081985
• Q5287812
• Z2044738279
• 1,12-Dodecanedioic acid; 1,10-Decanedicarboxylic acid; Decamethylenedicarboxylic acid
• 53037-60-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6806	68.06%
Caco-2	-	0.5711	57.11%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8984	89.84%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.9928	99.28%
CYP3A4 substrate	-	0.7996	79.96%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9924	99.24%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.7514	75.14%
Eye corrosion	+	0.8498	84.98%
Eye irritation	+	0.9861	98.61%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5071	50.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	-	0.8950	89.50%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	IV	0.6448	64.48%
Estrogen receptor binding	-	0.8883	88.83%
Androgen receptor binding	-	0.9322	93.22%
Thyroid receptor binding	-	0.7045	70.45%
Glucocorticoid receptor binding	-	0.7486	74.86%
Aromatase binding	-	0.7810	78.10%
PPAR gamma	+	0.6906	69.06%
Honey bee toxicity	-	0.9874	98.74%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7418	74.18%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 12736
• LOTUS: LTS0173051
• wikiData: Q5287812