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Oligoamide
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Lactam
| Canonical Smiles | O[C@H]1CNC(=O)[C@H](CC1)O |
|---|---|
| InChI | InChI=1S/C6H11NO3/c8-4-1-2-5(9)6(10)7-3-4/h4-5,8-9H,1-3H2,(H,7,10)/t4-,5+/m1/s1 |
| InChIKey | HASMTTJCQOCWRI-UHNVWZDZSA-N |
| Formula | C6H11NO3 |
| HBA | 3 |
| HBD | 3 |
| MW | 145.16 |
| Rotatable Bonds | 0 |
| TPSA | 69.56 |
| LogP | -1.38 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 145.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Angylocalyx oligophyllus | Leguminosae/Fabaceae | Plantae | 1295187 |
Showing of synonyms
Oligoamide
CPRiL:
177222
SMILES: O=C1CCCCCN1
Level: 0
Mol. Weight: 145.16 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.36
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.55
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.23
- Plasma Protein Binding
- 1.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.81
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.98
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.0
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 1.49
- 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
- -1.47
- Rat (Acute)
- 1.27
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 1.91
- 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
- 351.51
- Hydration Free Energy
- -16.68
- Log(D) at pH=7.4
- -1.46
- Log(P)
- -1.37
- Log S
- 0.69
- Log(Vapor Pressure)
- -7.12
- Melting Point
- 160.95
- pKa Acid
- 7.74
- pKa Basic
- 5.88
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9570 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.9476 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.9347 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8734 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8347 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8247 |
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.8041 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7955 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7854 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7832 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7830 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7819 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7810 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7793 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7777 |
| Avidin-related protein 4/5 | P56734 | AVR4_CHICK | Gallus gallus | 4 | 0.7750 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7748 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7704 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7676 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.7666 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7665 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 4 | 0.7654 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7654 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7639 |
| Avd protein | A7YYL1 | A7YYL1_XENTR | Xenopus tropicalis | 4 | 0.7635 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7624 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7619 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7605 |
| Hypothetical conserved protein | Q8KKW2 | Q8KKW2_RHIEC | Rhizobium etli | 4 | 0.7605 |
| Avidin/streptavidin | Q12QS6 | Q12QS6_SHEDO | Shewanella denitrificans | 4 | 0.7604 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7583 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7577 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7563 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7556 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7553 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7531 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7522 |
| Avd protein | A7YYL1 | A7YYL1_XENTR | Xenopus tropicalis | 3 | 0.7507 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7442 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7273 |
| Hoefavidin | A9D857 | HOAVI_HOEPD | Hoeflea phototrophica | 4 | 0.7252 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7223 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7200 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7176 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7142 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7127 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7094 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7067 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 2 | 0.7036 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7030 |