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Allantoin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Allantoin
IUPAC Name: (2,5-dioxoimidazolidin-4-yl)urea
Molecular Formula: C4H6N4O3
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Inchi: 1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Inchi Key: POJWUDADGALRAB-UHFFFAOYSA-N
Cas No: 97-59-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 204
Zinc: ZINC1843029
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.12
Mass (g/mol) 158.044
Molar Refractivity 39.55
Net Charge
HBD 4
HBA 3
Rt Bonds 2
Rings 1
TPSA 113.32
Hetero Atoms 7
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 239
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP -2.18
iLOGP -0.28
XLOGP3 -2.17
WLOGP -2.94
MLOGP -1.85
ESOL Log S 0.68
ESOL Solubility (mg/ml) 755
ESOL Solubility (mol/l) 4.77
ESOL Class: esol_class Highly soluble
Ali Log S 0.32
Ali Solubility (mg/ml) 331
Ali Solubility (mol/l) 2.09
Ali Class Highly soluble
Silicos-IT LogSw 0.01
Silicos-IT Solubility (mg/ml) 162
Silicos-IT Solubility (mol/l) 1.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.81
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.376
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.106
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