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Dinitolmide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dinitolmide
IUPAC Name: 2-methyl-3,5-dinitrobenzamide
Molecular Formula: C8H7N3O5
SMILES: CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
Inchi: 1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
Inchi Key: ZEFNOZRLAWVAQF-UHFFFAOYSA-N
Cas No: 148-01-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 3092
Zinc: ZINC2040950
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 225.16
Mass (g/mol) 225.039
Molar Refractivity 57.15
Net Charge
HBD 1
HBA 5
Rt Bonds 3
Rings 1
TPSA 134.73
Hetero Atoms 8
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 181
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 0.91
iLOGP 0.27
XLOGP3 0.68
WLOGP 0.91
MLOGP -0.49
ESOL Log S -1.74
ESOL Solubility (mg/ml) 4.06
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -3.09
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.14
Silicos-IT Solubility (mg/ml) 16.2
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.887
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.726
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
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