2-hydroxydecanedioic acid - Compound Card

2-hydroxydecanedioic acid

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2-hydroxydecanedioic acid

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
Canonical Smiles OC(=O)CCCCCCCC(C(=O)O)O
InChI InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)
InChIKey LPIOYESQKJFWPQ-UHFFFAOYSA-N
Formula C10H18O5
HBA 3
HBD 3
MW 218.25
Rotatable Bonds 9
TPSA 94.83
LogP 1.25
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 218.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Quercus suber Fagaceae Plantae 58331

Showing of synonyms

  • Simões R, Miranda I, et al. (2021). Chemical composition of leaf cutin in six Quercus suber provenances. Phytochemistry, 2021, 181, 112570. [View] [PubMed]
Pubchem: 128458
Chebi: 89312

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.0
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.84
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-4.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.64
Plasma Protein Binding
6.67
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
0.24
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.33
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.35
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.53
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
3.81
Rat (Acute)
1.52
Rat (Chronic Oral)
2.56
Fathead Minnow
3.79
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
322.97
Hydration Free Energy
-7.99
Log(D) at pH=7.4
-2.33
Log(P)
1.32
Log S
-1.47
Log(Vapor Pressure)
-8.9
Melting Point
143.09
pKa Acid
2.86
pKa Basic
8.01
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.8927
Ficolin-2 Q15485 FCN2_HUMAN Homo sapiens 3 0.8610
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.8537
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8303
Geranylgeranyl pyrophosphate synthase BTS1 Q12051 GGPPS_YEAST Saccharomyces cerevisiae 3 0.8165
Mexicain P84346 MEX1_JACME Jacaratia mexicana 3 0.7881
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7677
Glyoxylate carboligase P0AEP7 GCL_ECOLI Escherichia coli 3 0.7620
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7476
Ornithine transcarbamylase, mitochondrial P00480 OTC_HUMAN Homo sapiens 3 0.7363
Peptidoglycan recognition protein 1 Q9GK12 PGRP1_CAMDR Camelus dromedarius 3 0.7189
Glutathione S-transferase Mu 2 P28161 GSTM2_HUMAN Homo sapiens 4 0.7177
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7114
Conserved hypthetical protein Q8GGP1 Q8GGP1_STRAZ Streptomyces atroolivaceus 3 0.7109

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