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Isosorbide mononitrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isosorbide mononitrate
IUPAC Name: [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Molecular Formula: C6H9NO6
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O
Inchi: 1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
Inchi Key: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Cas No: 16051-77-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 27661
Zinc: ZINC1849548
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 191.14
Mass (g/mol) 191.043
Molar Refractivity 39.25
Net Charge
HBD 1
HBA 6
Rt Bonds 2
Rings 2
TPSA 93.74
Hetero Atoms 7
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 88-91
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -1.278
iLOGP 0.79
XLOGP3 -0.40
WLOGP -1.28
MLOGP -2.01
ESOL Log S -0.64
ESOL Solubility (mg/ml) 43.7
ESOL Solubility (mol/l) 0.229
ESOL Class: esol_class Very soluble
Ali Log S -1.10
Ali Solubility (mg/ml) 15
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw 1.35
Silicos-IT Solubility (mg/ml) 4300
Silicos-IT Solubility (mol/l) 22.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.75
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.337
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.645
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