Nonanedioic acid - Compound Card

Nonanedioic acid

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Nonanedioic acid

Family: Plantae - Fagaceae
Kingdom: Plantae
Class: Fatty Acid
- Subclass: Omega-Hydroxy Fatty Acid

Canonical Smiles	OC(=O)CCCCCCCC(=O)O
InChI	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
InChIKey	BDJRBEYXGGNYIS-UHFFFAOYSA-N
Formula	C₉H₁₆O₄
HBA	2
HBD	2
MW	188.22
Rotatable Bonds	8
TPSA	74.6
LogP	1.89
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	13
Formal Charge	0
Fraction CSP3	0.78
Exact Mass	188.1
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: 2266

Gnps: CCMSLIB00006673980

Zinc: ZINC000001531036

Kegg Ligand: C08261

Chebi: 48131

Nmrshiftdb2: 10113436

Metabolights: MTBLC48131

Chembl: CHEMBL1238

Comptox: DTXSID8021640

Drugbank: DB00548

Pdb Ligand: AZ1

CPRiL: 8218

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.31
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.42
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.19

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.52
Plasma Protein Binding: 12.84
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: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: -1.12
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 343.92
Hydration Free Energy: -5.13
Log(D) at pH=7.4: -2.3
Log(P): 1.57
Log S: -1.55
Log(Vapor Pressure): -6.74
Melting Point: 118.79
pKa Acid: 4.67
pKa Basic: 9.07

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
2,2-dialkylglycine decarboxylase	P16932	DGDA_BURCE	Burkholderia cepacia	3	0.7096