Cyclohexane-1,2,4,5-tetrol - Compound Card

Cyclohexane-1,2,4,5-tetrol

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Cyclohexane-1,2,4,5-tetrol

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Alcohol
    • Subclass: Cyclic Alcohol
Canonical Smiles OC1CC(O)C(CC1O)O
InChI InChI=1S/C6H12O4/c7-3-1-4(8)6(10)2-5(3)9/h3-10H,1-2H2
InChIKey RDIDGZFQASQXBU-UHFFFAOYSA-N
Formula C6H12O4
HBA 4
HBD 4
MW 148.16
Rotatable Bonds 0
TPSA 80.92
LogP -1.78
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 148.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artabotrys modestus ssp. macranthus Annonaceae Plantae 225832

Showing of synonyms

  • Nyandoro SS, Joseph CC, et al. (2013). New antimicrobial, mosquito larvicidal and other metabolites from two Artabotrys species. Natural Product Research,2013,27(16),1450-458. [View] [PubMed]
Pubchem: 546000

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 148.16 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.92
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.17
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.45
Plasma Protein Binding
5.94
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
1.95
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.39
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.35
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.13
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
0.54
Rat (Acute)
0.81
Rat (Chronic Oral)
2.53
Fathead Minnow
1.16
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
341.74
Hydration Free Energy
-18.14
Log(D) at pH=7.4
-1.9
Log(P)
-2.84
Log S
0.05
Log(Vapor Pressure)
-6.79
Melting Point
154.29
pKa Acid
9.32
pKa Basic
2.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8322
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8322
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8182
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8182
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.8116
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.8116
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7931
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.7931
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7772
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7772
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7636
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7636
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7584
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7584
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7358
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7358
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7315
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7315
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7229
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7229
Peptide deformylase Q9I7A8 DEF_PSEAE Pseudomonas aeruginosa 4 0.7056
Peptide deformylase Q9I7A8 DEF_PSEAE Pseudomonas aeruginosa 4 0.7056

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