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

Isomalt

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isomalt
IUPAC Name: (2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
Molecular Formula: C12H24O11
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
Inchi: 1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Inchi Key: SERLAGPUMNYUCK-DCUALPFSSA-N
Cas No: 20942-99-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 88735
Zinc: ZINC31319586
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 344.31
Mass (g/mol) 344.132
Molar Refractivity 70.31
Net Charge
HBD 9
HBA 11
Rt Bonds 8
Rings 1
TPSA 200.53
Hetero Atoms 11
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 3.16X10-17
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -5.761
iLOGP 0.31
XLOGP3 -5.80
WLOGP -5.76
MLOGP -4.77
ESOL Log S 2.21
ESOL Solubility (mg/ml) 55500
ESOL Solubility (mol/l) 161
ESOL Class: esol_class Highly soluble
Ali Log S 2.26
Ali Solubility (mg/ml) 62100
Ali Solubility (mol/l) 180
Ali Class Highly soluble
Silicos-IT LogSw 4.20
Silicos-IT Solubility (mg/ml) 5510000
Silicos-IT Solubility (mol/l) 16000
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.52
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.435
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.261
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