OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

1,3-Butanediol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 1,3-Butanediol
IUPAC Name: butane-1,3-diol
Molecular Formula: C4H10O2
SMILES: CC(CCO)O
Inchi: 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
Inchi Key: PUPZLCDOIYMWBV-UHFFFAOYSA-N
Cas No: 107-88-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 7896
Zinc: ZINC2041097
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.12
Mass (g/mol) 90.068
Molar Refractivity 23.67
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) <-50
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.25
iLOGP 1.26
XLOGP3 -0.35
WLOGP -0.25
MLOGP -0.18
ESOL Log S -0.05
ESOL Solubility (mg/ml) 81
ESOL Solubility (mol/l) 0.899
ESOL Class: esol_class Very soluble
Ali Log S -0.04
Ali Solubility (mg/ml) 82.6
Ali Solubility (mol/l) 0.92
Ali Class Very soluble
Silicos-IT LogSw 0.12
Silicos-IT Solubility (mg/ml) 119
Silicos-IT Solubility (mol/l) 1.32
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.169
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.714
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