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Benzal glycerin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzal glycerin
IUPAC Name: (Z)-4-phenylbut-3-ene-1,2,3-triol
Molecular Formula: C10H12O3
SMILES: C1=CC=C(C=C1)C=C(C(CO)O)O
Inchi: 1S/C10H12O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-6,10-13H,7H2/b9-6-
Inchi Key: FSDPQZPRLPFVLK-TWGQIWQCSA-N
Cas No: 1319-88-6

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5463840
Zinc: ZINC1719252 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 180.079
Molar Refractivity 50.04
Net Charge
HBD 3
HBA 3
Rt Bonds 3
Rings 2
TPSA 60.69
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 185.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.093
iLOGP 1.71
XLOGP3 0.47
WLOGP 0.83
MLOGP 0.59
ESOL Log S -1.40
ESOL Solubility (mg/ml) 7.23
ESOL Solubility (mol/l) 0.04
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 8.76
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.21
Silicos-IT Solubility (mg/ml) 11
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) -7.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.745
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.83
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