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2,7-diaminooctan-1,8-dioic acid
- Family: Plantae - Dichapetalaceae
- Kingdom: Plantae
- Class: Dicarboxylic Acid
| Canonical Smiles | NC(C(=O)O)CCCCC(C(=O)O)N |
|---|---|
| InChI | InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) |
| InChIKey | YQZHANAPVDIEHA-UHFFFAOYSA-N |
| Formula | C8H16N2O4 |
| HBA | 4 |
| HBD | 4 |
| MW | 204.23 |
| Rotatable Bonds | 7 |
| TPSA | 126.64 |
| LogP | -0.63 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 204.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichapetalum michelsonii | Dichapetalaceae | Plantae | 4314 |
Showing of synonyms
2,7-diaminooctan-1,8-dioic acid
84211-42-7
Alpha,alpha'-Diaminosuberic acid
Octanedioic acid, 2,7-diamino-, (R*,R*)-(+-)-
2,7-diaminooctanedioic acid
2,7-diaminosuberic acid
2,7-Diamino-octanedioic acid
CHEMBL29520
SCHEMBL293201
Octanedioic acid, 2,7-diamino-
DTXSID201004467
BBL028867
STL374124
AKOS015866255
VS-09001
CS-0359021
- Esters V, Karangwa C, et al. (2013). Unusual amino acids and monofluoroacetate from Dichapetalum michelsonii (Umutambasha), a toxic plant from Rwanda.. Planta medica, 2013, 79(5), 334–337. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.520
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -4.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.350
- Plasma Protein Binding
- -17.18
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -0.330
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.930
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.960
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.670
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.450
- Rat (Acute)
- 1.880
- Rat (Chronic Oral)
- 1.930
- Fathead Minnow
- 3.230
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 307.110
- Hydration Free Energy
- -9.290
- Log(D) at pH=7.4
- -3.910
- Log(P)
- -5.55
- Log S
- -2.18
- Log(Vapor Pressure)
- -10.78
- Melting Point
- 301.66
- pKa Acid
- 1.39
- pKa Basic
- 10.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.8719 |
| Suppressor of disruption of TFIIS | P53078 | SDT1_YEAST | Saccharomyces cerevisiae | 3 | 0.8540 |
| Acetylornithine/succinyldiaminopimelate aminotransferase | P40732 | ARGD_SALTY | Salmonella typhimurium | 3 | 0.8371 |
| Glycine betaine/carnitine/choline-binding protein OpuCC | O32243 | OPUCC_BACSU | Bacillus subtilis | 3 | 0.8286 |
| Putrescine aminotransferase | P42588 | PAT_ECOLI | Escherichia coli | 3 | 0.7881 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7871 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | B1MKD5 | B1MKD5_MYCA9 | Mycobacteroides abscessus | 3 | 0.7567 |
| Acetylornithine/succinyldiaminopimelate aminotransferase | P40732 | ARGD_SALTY | Salmonella typhimurium | 3 | 0.7532 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7488 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.7440 |
| Neuraminidase | Q6DPL2 | Q6DPL2_9INFA | Influenza A virus ) | 3 | 0.7409 |
| Neuraminidase | Q6DPL2 | Q6DPL2_9INFA | Influenza A virus ) | 3 | 0.7325 |
| Aspartate aminotransferase, mitochondrial | Q385Q9 | Q385Q9_TRYB2 | Trypanosoma brucei brucei | 3 | 0.7316 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 3 | 0.7271 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7221 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.7089 |
| Aminotransferase class V domain-containing protein | A7TUX7 | A7TUX7_STRLI | Streptomyces lividans | 3 | 0.7067 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7045 |