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Nitroglycerin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nitroglycerin
IUPAC Name: 1,3-dinitrooxypropan-2-yl nitrate
Molecular Formula: C3H5N3O9
SMILES: C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Inchi: 1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
Inchi Key: SNIOPGDIGTZGOP-UHFFFAOYSA-N
Cas No: 55-63-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 4510
Zinc: ZINC8214625
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 227.09
Mass (g/mol) 227.003
Molar Refractivity 44.10
Net Charge
HBD
HBA 9
Rt Bonds 8
Rings
TPSA 165.15
Hetero Atoms 12
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 13.5
Boiling Point (°C@760.00mm Hg) 125 @ 2 mmHg
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1) 7.8
Fraction Csp3 1.00
LogP -1.02
iLOGP -0.67
XLOGP3 1.62
WLOGP -1.02
MLOGP -2.72
ESOL Log S -1.74
ESOL Solubility (mg/ml) 4.13
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -4.70
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw 1.89
Silicos-IT Solubility (mg/ml) 17600
Silicos-IT Solubility (mol/l) 77.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.54
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.351
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.662
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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