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Piliformic acid
- Family: Fungi - Bionectriaceae
- Kingdom: Fungi
-
Class: Succinic Acid
- Subclass: Succinic Acid Derivative
| Canonical Smiles | CC(C(=O)O)/C(=C\CCCCC)/C(=O)O |
|---|---|
| InChI | InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+ |
| InChIKey | YTUQECDNJQCQAE-VQHVLOKHSA-N |
| Formula | C11H18O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 214.26 |
| Rotatable Bonds | 7 |
| TPSA | 74.6 |
| LogP | 2.3 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 214.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bionectria sp. | Bionectriaceae | Fungi | — |
Showing of synonyms
Piliformic acid
98985-76-3
(2E)-2-hexylidene-3-methylbutanedioic acid
2E-hexylidene-3-methyl-butanedioic acid
(2E)-2-hexylidene-3-methyl-butanedioic acid
CHEMBL299246
EX-A10619
HY-N10262
AKOS040754919
CS-0371838
1-Hexylidene-2-methylethane-1,2-dicarboxylic acid
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.6
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.13
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.21
- Plasma Protein Binding
- 36.2
- 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
- Inhibitor
- CYP 2C9 Substrate
- 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
- -1.23
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.35
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.29
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.94
- 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
- 3.91
- Rat (Acute)
- 1.95
- Rat (Chronic Oral)
- 2.22
- Fathead Minnow
- 3.85
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 287.05
- Hydration Free Energy
- -7.21
- Log(D) at pH=7.4
- -1.8
- Log(P)
- 3.14
- Log S
- -2.38
- Log(Vapor Pressure)
- -7.89
- Melting Point
- 109.66
- pKa Acid
- 3.05
- pKa Basic
- 8.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | P9WNX3 | SERA_MYCTU | Mycobacterium tuberculosis | 3 | 0.9281 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 3 | 0.8887 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8819 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.8746 |
| Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | P60472 | UPPS_ECOLI | Escherichia coli | 3 | 0.8708 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8648 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.8249 |
| Geranylgeranyl pyrophosphate synthase BTS1 | Q12051 | GGPPS_YEAST | Saccharomyces cerevisiae | 3 | 0.8029 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | O66496 | KDSA_AQUAE | Aquifex aeolicus | 3 | 0.7894 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7687 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7587 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7515 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7500 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7427 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7418 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7403 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7335 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7327 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7302 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7286 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7279 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7269 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7254 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7222 |
| Uricase | Q00511 | URIC_ASPFL | Aspergillus flavus | 3 | 0.7185 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7162 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7102 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7036 |