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Cis-1,1,3,5-tetramethyl cyclohexane
- Family: Fungi - Hypocreaceae
- Kingdom: Fungi
-
Class: Cyclic Alkane
- Subclass: Cyclohexane
| Canonical Smiles | C[C@@H]1C[C@H](C)CC(C1)(C)C |
|---|---|
| InChI | InChI=1S/C10H20/c1-8-5-9(2)7-10(3,4)6-8/h8-9H,5-7H2,1-4H3/t8-,9+ |
| InChIKey | WOJSMJIXPQLESQ-DTORHVGOSA-N |
| Formula | C10H20 |
| HBA | 0 |
| HBD | 0 |
| MW | 140.27 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 3.47 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 140.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypocrea lixii | Hypocreaceae | Fungi | 1491472 |
Showing of synonyms
Cis-1,1,3,5-tetramethyl cyclohexane
Cis-1,1,3,5-Tetramethylcyclohexane
1,1,3,5-Tetramethyl-cis-cyclohexane
Cyclohexane, 1,1,3,5tetramethyl, cis
50876-32-9
Cyclohexane, 1,1,3,5-tetramethyl-, cis-
DTXSID10876157
WOJSMJIXPQLESQ-DTORHVGOSA-N
AKOS006273562
1,1,3,5-Tetramethylcyclohexane, (Z)-
No compound-protein relationship available.
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 140.27 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.29
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.75
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.5
- Plasma Protein Binding
- 41.0
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.79
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.32
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.67
- 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
- 1.27
- Rat (Acute)
- 1.16
- Rat (Chronic Oral)
- 1.55
- Fathead Minnow
- 3.46
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 153.42
- Hydration Free Energy
- 2.31
- Log(D) at pH=7.4
- 3.43
- Log(P)
- 3.69
- Log S
- -4.78
- Log(Vapor Pressure)
- 0.6
- Melting Point
- -59.31
- pKa Acid
- 13.89
- pKa Basic
- 9.7
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.8101 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.8007 |
| Abscisic acid receptor PYR1 | O49686 | PYR1_ARATH | Arabidopsis thaliana | 3 | 0.7858 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7821 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7606 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7601 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7599 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7568 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7471 |
| Abscisic acid receptor PYL1 | Q8VZS8 | PYL1_ARATH | Arabidopsis thaliana | 3 | 0.7283 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7255 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 2 | 0.7241 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7196 |
| Abscisic acid receptor PYL9 | Q5Z8S0 | PYL9_ORYSJ | Oryza sativa subsp. japonica | 3 | 0.7143 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 3 | 0.7064 |