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Agar

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Agar
IUPAC Name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
Molecular Formula: C14H24O9
SMILES: CC1[C@H]([C@H]2C(C(O1)CO2)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OC)O)O
Inchi: 1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1
Inchi Key: GYYDPBCUIJTIBM-DYOGSRDZSA-N
Cas No: 9002-18-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 71571511
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 336.33
Mass (g/mol) 336.142
Molar Refractivity 73.14
Net Charge
HBD 4
HBA 9
Rt Bonds 4
Rings
TPSA 127.07
Hetero Atoms
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 1.71
XLOGP3 -2.25
WLOGP -2.63
MLOGP -2.70
ESOL Log S -0.24
ESOL Solubility (mg/ml) 192
ESOL Solubility (mol/l) 0.57
ESOL Class: esol_class Very soluble
Ali Log S 0.12
Ali Solubility (mg/ml) 438
Ali Solubility (mol/l) 1.3
Ali Class Highly soluble
Silicos-IT LogSw 1.82
Silicos-IT Solubility (mg/ml) 22500
Silicos-IT Solubility (mol/l) 66.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.48
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.993
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0