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N-Nitrosodiethanolamine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: N-Nitrosodiethanolamine
IUPAC Name: N,N-bis(2-hydroxyethyl)nitrous amide
Molecular Formula: C4H10N2O3
SMILES: C(CO)N(CCO)N=O
Inchi: 1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
Inchi Key: YFCDLVPYFMHRQZ-UHFFFAOYSA-N
Cas No: 1116-54-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 14223
Zinc: ZINC5260521
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.13
Mass (g/mol) 134.069
Molar Refractivity 31.30
Net Charge
HBD 2
HBA 4
Rt Bonds 5
Rings
TPSA 73.13
Hetero Atoms 5
Heavy Atoms 9
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 -1.046
iLOGP 1.27
XLOGP3 -1.45
WLOGP -1.05
MLOGP -1.26
ESOL Log S 0.57
ESOL Solubility (mg/ml) 501
ESOL Solubility (mol/l) 3.73
ESOL Class: esol_class Highly soluble
Ali Log S 0.42
Ali Solubility (mg/ml) 351
Ali Solubility (mol/l) 2.62
Ali Class Highly soluble
Silicos-IT LogSw 0.40
Silicos-IT Solubility (mg/ml) 333
Silicos-IT Solubility (mol/l) 2.48
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.203
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.275
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 1
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