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1-Pentanol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: low 0.4322 mg/cu m, high: 72.2 mg/cu m
Evidences:

10089886

Malnic B, Hirono J, Sato T, Buck LB. Combinatorial receptor codes for odors. Cell. 1999 Mar 5;96(5):713-23. doi: 10.1016/s0092-8674(00)80581-4.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: 1-Pentanol
IUPAC Name: pentan-1-ol
Molecular Formula: C5H12O
SMILES: CCCCCO
Inchi: 1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
Inchi Key: AMQJEAYHLZJPGS-UHFFFAOYSA-N
Cas No: 71-41-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6276
Zinc: ZINC1687154
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 88.089
Molar Refractivity 27.31
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -78
Boiling Point (°C@760.00mm Hg) 136.00 to 138.00
Vapor Pressure (mmHg@25.00 °C) 2.2
Vapor Density (Air =1) 3
Fraction Csp3 1.00
LogP 1.169
iLOGP 1.82
XLOGP3 1.51
WLOGP 1.17
MLOGP 1.16
ESOL Log S -1.14
ESOL Solubility (mg/ml) 6.39
ESOL Solubility (mol/l) 0.073
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 2.52
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.21
Silicos-IT Solubility (mg/ml) 5.44
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.884
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.176
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0