1,2-cyclohexanediol diacetate - Compound Card

1,2-cyclohexanediol diacetate

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1,2-cyclohexanediol diacetate

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Ester
Canonical Smiles CC(=O)OC1CCCCC1OC(=O)C
InChI InChI=1S/C10H16O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h9-10H,3-6H2,1-2H3
InChIKey NSTPWRQTPXJRSP-UHFFFAOYSA-N
Formula C10H16O4
HBA 4
HBD 0
MW 200.23
Rotatable Bonds 2
TPSA 52.6
LogP 1.42
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 200.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 137196

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 200.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.53
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.06
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.31
Plasma Protein Binding
6.42
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
7.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.55
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.43
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.47
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
1.79
Rat (Acute)
1.66
Rat (Chronic Oral)
1.92
Fathead Minnow
3.84
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
240.48
Hydration Free Energy
-5.08
Log(D) at pH=7.4
1.38
Log(P)
1.91
Log S
-1.59
Log(Vapor Pressure)
-1.63
Melting Point
7.63
pKa Acid
10.98
pKa Basic
4.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7898
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7726
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7724
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7510
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7317
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7268
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7256
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7252
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7235
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7177
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7091

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