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(S)-(+)-2-Octanol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: (S)-(+)-2-Octanol
IUPAC Name: (2S)-octan-2-ol
Molecular Formula: C5H7NaO3
SMILES: CCCCCCC(C)O
Inchi: 1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
Inchi Key: SJWFXCIHNDVPSH-QMMMGPOBSA-N
Cas No: 1559381

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 2723888
Zinc: ZINC2013560 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.10
Mass (g/mol) 130.136
Molar Refractivity 26.18
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings
TPSA 57.20
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 177.94
Vapor Pressure (mmHg@25.00 °C) 0.306
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 2.338
iLOGP -10.94
XLOGP3 0.71
WLOGP -1.04
MLOGP -0.09
ESOL Log S -1.01
ESOL Solubility (mg/ml) 13.4
ESOL Solubility (mol/l) 0.097
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 4.48
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw 0.03
Silicos-IT Solubility (mg/ml) 148
Silicos-IT Solubility (mol/l) 1.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.928
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.832
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