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Dotriacontane
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 |
| InChIKey | QHMGJGNTMQDRQA-UHFFFAOYSA-N |
| Formula | C32H66 |
| HBA | 0 |
| HBD | 0 |
| MW | 450.88 |
| Rotatable Bonds | 29 |
| TPSA | 0.0 |
| LogP | 12.73 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 450.52 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
Showing of synonyms
Dotriacontane
544-85-4
N-Dotriacontane
Bicetyl
NSC 6361
EINECS 208-881-5
UNII-7KSV90RN23
BRN 1783260
7KSV90RN23
AI3-52367
NSC-6361
DTXSID5052202
CHEBI:36020
HSDB 8362
4-01-00-00595 (Beilstein Handbook Reference)
CH3-(CH2)30-CH3
CH3-[CH2]30-CH3
DTXCID7030773
208-881-5
MFCD00009411
N-Dotriacontane 100 microg/mL in n-Hexane
DICETYL
Lacceran
Dotriacontane, n-
Dotriacontane, 97%
WLN: 32H
NSC6361
Dotriacontane, analytical standard
HY-N9600
LMFA11000570
N-C-32
AKOS015903563
AS-10468
FD176905
SY012852
DB-052589
CS-0201505
D0998
NS00010777
D89756
M01641
Q151123
B8926297-132A-4B5D-B9C2-294F3F006246
- Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]
Pubchem:
11008
Cas:
544-85-4
Zinc:
ZINC000006920423
Chebi:
36020
Nmrshiftdb2:
60019055
Comptox:
DTXSID5052202
CPRiL:
265788
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.33
- Plasma Protein Binding
- 31.27
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 3.3
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.43
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.12
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.14
- 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
- Toxic
- T. Pyriformis
- -43.11
- Rat (Acute)
- 1.29
- Rat (Chronic Oral)
- 3.25
- Fathead Minnow
- 4.82
- 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
- 470.58
- Hydration Free Energy
- -2.51
- Log(D) at pH=7.4
- 9.37
- Log(P)
- 17.49
- Log S
- -7.32
- Log(Vapor Pressure)
- -8.89
- Melting Point
- 67.86
- pKa Acid
- 13.04
- pKa Basic
- 8.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7857 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7857 |