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(S)-(+)-2-Butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (S)-(+)-2-Butanol
IUPAC Name: (2S)-butan-2-ol
Molecular Formula: C15H26O
SMILES: CCC(C)O
Inchi: 1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1
Inchi Key: BTANRVKWQNVYAZ-BYPYZUCNSA-N
Cas No: 4221-99-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 444683
Zinc: ZINC1850884
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 74.073
Molar Refractivity 73.96
Net Charge
HBD 1
HBA 1
Rt Bonds 7
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 96.00 to 97.00  
Vapor Pressure (mmHg@25.00 °C) 25.243999
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.777
iLOGP 3.71
XLOGP3 5.42
WLOGP 4.40
MLOGP 3.86
ESOL Log S -4.17
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.60
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.15
Silicos-IT Solubility (mg/ml) 0.16
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.81
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.539
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.163
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