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Tetryl

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Tetryl
IUPAC Name: N-methyl-N-(2,4,6-trinitrophenyl)nitramide
Molecular Formula: C7H5N5O8
SMILES: CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Inchi: 1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
Inchi Key: AGUIVNYEYSCPNI-UHFFFAOYSA-N
Cas No: 479-45-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 10178
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 287.14
Mass (g/mol) 287.014
Molar Refractivity 70.41
Net Charge
HBD
HBA 8
Rt Bonds 5
Rings 1
TPSA 186.52
Hetero Atoms
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 130-132
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 1.64
iLOGP -0.05
XLOGP3 1.69
WLOGP 1.04
MLOGP -1.48
ESOL Log S -2.58
ESOL Solubility (mg/ml) 0.761
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -5.22
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw 0.36
Silicos-IT Solubility (mg/ml) 662
Silicos-IT Solubility (mol/l) 2.31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.674
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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