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Pentatriacontane
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 |
| InChIKey | VHQQPFLOGSTQPC-UHFFFAOYSA-N |
| Formula | C35H72 |
| HBA | 0 |
| HBD | 0 |
| MW | 492.96 |
| Rotatable Bonds | 32 |
| TPSA | 0.0 |
| LogP | 13.9 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 492.56 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
Showing of synonyms
Pentatriacontane
N-PENTATRIACONTANE
630-07-9
NSC 125400
KP13LFH341
NSC-125400
UNII-KP13LFH341
DTXSID9074723
Pentatriacontane (8CI)(9CI)
Pentatriacontane (8CI)
DTXCID8043606
Vhqqpflogstqpc-uhfffaoysa-n
MFCD00059397
Pentatriacontane, analytical standard
LMFA11000584
N-C-35
NSC125400
HY-W343304
AS-87643
CS-0454353
NS00010793
P0062
T72742
Q151158
25E3ABFD-53A7-41A8-9766-C537F92EC7FF
- Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.83
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.45
- Plasma Protein Binding
- 34.86
- 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
- 3.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.35
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.15
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.11
- 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
- -230.28
- Rat (Acute)
- 1.3
- Rat (Chronic Oral)
- 3.37
- Fathead Minnow
- 4.93
- 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
- 494.69
- Hydration Free Energy
- -3.09
- Log(D) at pH=7.4
- 10.03
- Log(P)
- 19.09
- Log S
- -7.31
- Log(Vapor Pressure)
- -9.75
- Melting Point
- 71.74
- pKa Acid
- 13.38
- pKa Basic
- 8.74
No predicted protein targets found for this compound.