1,2-tridecanediol - Compound Card

1,2-tridecanediol

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1,2-tridecanediol

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Glycol
Canonical Smiles CCCCCCCCCCCC(CO)O
InChI InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h13-15H,2-12H2,1H3
InChIKey IOYXJNDDBALLFR-UHFFFAOYSA-N
Formula C13H28O2
HBA 2
HBD 2
MW 216.36
Rotatable Bonds 11
TPSA 40.46
LogP 3.26
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 216.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora merkeri Burseraceae Plantae 1173010

Showing of synonyms

  • Samwel B, Innocent E, et al. (2022). Two mosquito larvicidal arabinofuranosidetridecanol from Commiphora merkeri exudate. Natural product research, 2022, 36(11), 2821–2829. [View]
Pubchem: 12351431

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.33
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.38

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.25
Plasma Protein Binding
21.01
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
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.22
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.08
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.63
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
4.62
Rat (Acute)
1.13
Rat (Chronic Oral)
2.41
Fathead Minnow
3.69
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
317.86
Hydration Free Energy
-7.49
Log(D) at pH=7.4
3.44
Log(P)
4.37
Log S
-4.08
Log(Vapor Pressure)
-5.54
Melting Point
52.33
pKa Acid
10.92
pKa Basic
5.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7610
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7467
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7424
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7302
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7287
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7189
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7105
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7055
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7035

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