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Dihydroxyacetone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydroxyacetone
IUPAC Name: 1,3-dihydroxypropan-2-one
Molecular Formula: C3H6O3
SMILES: C(C(=O)CO)O
Inchi: 1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Inchi Key: RXKJFZQQPQGTFL-UHFFFAOYSA-N
Cas No: 96-26-4

Functional Group

Alcohols
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 670
Zinc: ZINC84397769 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.08
Mass (g/mol) 90.032
Molar Refractivity 19.06
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 57.53
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 88.00 to 90.00
Boiling Point (°C@760.00mm Hg) 212.00 to 214.00
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -1.46
iLOGP 0.48
XLOGP3 -1.36
WLOGP -1.46
MLOGP -1.66
ESOL Log S 0.59
ESOL Solubility (mg/ml) 351
ESOL Solubility (mol/l) 3.89
ESOL Class: esol_class Highly soluble
Ali Log S 0.65
Ali Solubility (mg/ml) 404
Ali Solubility (mol/l) 4.49
Ali Class Highly soluble
Silicos-IT LogSw 0.61
Silicos-IT Solubility (mg/ml) 366
Silicos-IT Solubility (mol/l) 4.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.82
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.324
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.175
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