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1-pentanol
- Family: Plantae - Malvaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCCCCO |
|---|---|
| InChI | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 |
| InChIKey | AMQJEAYHLZJPGS-UHFFFAOYSA-N |
| Formula | C5H12O |
| HBA | 1 |
| HBD | 1 |
| MW | 88.15 |
| Rotatable Bonds | 3 |
| TPSA | 20.23 |
| LogP | 1.17 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 88.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gossypium barbadense | Malvaceae | Plantae | 3634 |
Showing of synonyms
1-pentanol
Pentan-1-ol
Amyl alcohol
Pentanol
N-Pentanol
N-PENTYL ALCOHOL
Pentasol
Amylalkohol
Pentanol (VAN)
30899-19-5
Pentylalkohol
Pentyl-alcohol
N-pentyl-alcohol
FEMA Number 2056
Amyl alcohol, n-
UN1105
Pentalcohol
HSDB 111
Valeric alcohol
EINECS 200-752-1
UNII-M9L931X26Y
BRN 1730975
DTXSID6021741
CHEBI:44884
AI3-01293
NSC-5707
1-PENTANOL [MI]
AMYL ALCOHOL [FHFI]
1-PENTANOL [USP-RS]
DTXCID101741
N-PENTYL ALCOHOL [HSDB]
EC 200-752-1
4-01-00-01640 (Beilstein Handbook Reference)
1-PENTANOL (USP-RS)
1-PENTANOL (AMYL ALCOHOL)
1-PENTANOL {AMYL ALCOHOL}
NAmylalkohol
NButylcarbinol
NPentyl alcohol
NAmyl alcohol
NPentan1ol
1Pentyl alcohol
Pentanol1
Petan1ol
N-AMYL ALCOHOL, PRIMARY
CHEBI:143597
250-378-8
Amqjeayhlzjpgs-uhfffaoysa-n
Einecs 250-378-8
Inchi=1/c5h12o/c1-2-3-4-5-6/h6h,2-5h2,1h
71-41-0
N-Amyl alcohol
Pentyl alcohol
Butylcarbinol
1-Pentyl alcohol
Amylol
N-Butylcarbinol
Pentanol-1
Alcool amylique
Butyl carbinol
N-Amylalkohol
N-Pentan-1-ol
Primary amyl alcohol
Amyl alcohol, normal
Petan-1-ol
N-Amylalkohol [Czech]
Amyl alcohol (natural)
Alcool amylique [French]
FEMA No. 2056
Amyl-alcohol
NSC 5707
MFCD00002977
Primary-N-amyl alcohol
N-Pentyl--d9 Alcohol
N-C5H11OH
Pentanols [UN1105] [Flammable liquid]
M9L931X26Y
N-amylalkohol (czech)
Alcool amylique (french)
N-butyl carbinol
Pentanols
148587-12-6
Amylalcohol
Pentylalcohol
N-pentylalcohol
L-pentanol
1-amyl alcohol
C5 alcohol
Amyl alcohol normal
Amyl alcohol,primary
WLN: Q5
MLS002415674
CHEMBL14568
1-AMYL ALCOHOL [FCC]
Amyl alcohol, >=99%, FG
1-Pentanol, analytical standard
BDBM22603
NSC5707
1-Pentanol, p.a., 98.0%
HMS3039G16
HY-B1499
IGA77885
Tox21_201107
1-Pentanol, ACS reagent, >=99%
LMFA05000112
STL282712
AKOS009031407
1-Pentanol, ReagentPlus(R), >=99%
CAS-71-41-0
NCGC00091726-01
NCGC00091726-02
NCGC00258659-01
PE9
SMR001370872
1-Pentanol, SAJ first grade, >=97.0%
1-Pentanol, SAJ special grade, >=99.0%
NS00002210
P0055
EN300-19332
Q151733
F0001-1831
1-Pentanol, puriss. p.a., ACS reagent, >=99.0% (GC)
1-Pentanol, United States Pharmacopeia (USP) Reference Standard
1-Pentanol, Pharmaceutical Secondary Standard
Certified Reference Material
- Hedin P, Thompson A, et al. (1972). Malvaceae Egyptian Cotton Leaf Essential Oil. Phytochemistry, 1972, 11(7), 2356-2357. [View]
Pubchem:
6276
Cas:
30899-19-5
Zinc:
ZINC000001687154
Kegg Ligand:
C16834
Chebi:
44884
Nmrshiftdb2:
10008652
Metabolights:
MTBLC44884
Chembl:
CHEMBL14568
Comptox:
DTXSID6021741
Pdb Ligand:
PE9
CPRiL:
21931
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.14
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.13
- Plasma Protein Binding
- 10.62
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.32
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.85
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.86
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.0
- 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
- 2.22
- Rat (Acute)
- 1.53
- Rat (Chronic Oral)
- 2.05
- Fathead Minnow
- 2.52
- 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
- 137.33
- Hydration Free Energy
- -4.72
- Log(D) at pH=7.4
- 0.95
- Log(P)
- 1.47
- Log S
- -0.56
- Log(Vapor Pressure)
- 0.27
- Melting Point
- -58.37
- pKa Acid
- 14.83
- pKa Basic
- 7.78
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8520 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7593 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7479 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7458 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7436 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7394 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7365 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7328 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7300 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7295 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7287 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7278 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7274 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7271 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7251 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7249 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7226 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7222 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7203 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7171 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7171 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7171 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7150 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7138 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7114 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7110 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7091 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7075 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7057 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7043 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7038 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7019 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7005 |