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Isosorbide dinitrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isosorbide dinitrate
IUPAC Name: [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Molecular Formula: C6H8N2O8
SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
Inchi: 1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
Inchi Key: MOYKHGMNXAOIAT-JGWLITMVSA-N
Cas No: 87-33-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 6883
Zinc: ZINC18089317
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.14
Mass (g/mol) 236.028
Molar Refractivity 47.28
Net Charge
HBD
HBA 8
Rt Bonds 4
Rings 2
TPSA 128.56
Hetero Atoms 10
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 70
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -1.062
iLOGP 0.59
XLOGP3 1.31
WLOGP -1.06
MLOGP -2.35
ESOL Log S -1.87
ESOL Solubility (mg/ml) 3.22
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -3.61
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw 1.65
Silicos-IT Solubility (mg/ml) 10600
Silicos-IT Solubility (mol/l) 44.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.81
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 0
Acute Oral Toxicity 2.108
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
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