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2-Butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 43 ppm

General Information

Common Name: 2-Butanol
IUPAC Name: butan-2-ol
Molecular Formula: C4H10O
SMILES: CCC(C)O
Inchi: 1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
Inchi Key: BTANRVKWQNVYAZ-UHFFFAOYSA-N
Cas No: 78-92-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 6568
Zinc: ZINC1622055 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.12
Mass (g/mol) 74.073
Molar Refractivity 22.50
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -115
Boiling Point (°C@760.00mm Hg) 99.50 
Vapor Pressure (mmHg@25.00 °C) 18.3
Vapor Density (Air =1) 2.6
Fraction Csp3 1.00
LogP 0.777
iLOGP 1.60
XLOGP3 0.61
WLOGP 0.78
MLOGP 0.75
ESOL Log S -0.62
ESOL Solubility (mg/ml) 17.9
ESOL Solubility (mol/l) 0.241
ESOL Class: esol_class Very soluble
Ali Log S -0.61
Ali Solubility (mg/ml) 18.2
Ali Solubility (mol/l) 0.25
Ali Class Very soluble
Silicos-IT LogSw -0.40
Silicos-IT Solubility (mg/ml) 29.6
Silicos-IT Solubility (mol/l) 0.4
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.539
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
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