Cyclohexanecarboxylic acid - Compound Card

Cyclohexanecarboxylic acid

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Cyclohexanecarboxylic acid

Structure
Zoomed Structure
  • Family: Plantae - Moraceae
  • Kingdom: Plantae
  • Class: Quinic Acid
Canonical Smiles OC(=O)C1CCCCC1
InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-N
Formula C7H12O2
HBA 1
HBD 1
MW 128.17
Rotatable Bonds 1
TPSA 37.3
LogP 1.65
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 128.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Ficus microcarpa Moraceae Plantae 66385

Showing of synonyms

  • Hassan H.A, Abdelmohsen U.R, et al. (2022). Potential of Ficus microcarpa metabolites against SARS-CoV-2 main protease supported by docking studies.. Natural product research, 2022, 36(4), 994-998. [View]
Pubchem: 7413
Kegg Ligand: C09822
Chebi: 36096
Nmrshiftdb2: 20202458
Pdb Ligand: RXK
CPRiL: 46377
Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 128.17 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.74
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.36
Plasma Protein Binding
28.79
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
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
4.94
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.29
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.96
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
1.85
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
2.4
Rat (Acute)
1.69
Rat (Chronic Oral)
2.21
Fathead Minnow
3.8
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
234.32
Hydration Free Energy
-4.28
Log(D) at pH=7.4
-0.62
Log(P)
2.01
Log S
-1.32
Log(Vapor Pressure)
-2.12
Melting Point
32.33
pKa Acid
4.92
pKa Basic
7.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.9196
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8518
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7423
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7336
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7304
Farnesyl pyrophosphate synthase P14324 FPPS_HUMAN Homo sapiens 2 0.7266
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7195
N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) Q91XE4 ACY3_MOUSE Mus musculus 2 0.7132
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7115
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7085

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